Spectroscopy Databases

This is a collection of catalogs, databases and textbooks with spectroscopy data on (mostly diatomic) molecules. It is a work in progress and if you would like to add references related to this topic, please contact us.

General Resources on Spectroscopy Data on Molecules

VIBFREQ1295: A New Database for Vibrational Frequency Calculations
Zapata Trujillo, Juan C. and McKemmish, Laura K.
The Journal of Physical Chemistry A 126, 4100–4122 (2022)

Molecular diatomic spectroscopy data
McKemmish, Laura K.
WIREs Computational Molecular Science 11 (2021)

The diatomic molecular spectroscopy database
Liu, Xiangyue and Truppe, Stefan and Meijer, Gerard and Pérez-Ríos, Jesús
Journal of Cheminformatics 12 (2020)

MoLLIST: Molecular Line Lists, Intensities and Spectra
Bernath, Peter F.
Journal of Quantitative Spectroscopy and Radiative Transfer 240, 106687 (2020)

The HITRAN2016 molecular spectroscopic database
Gordon, I.E. and Rothman, L.S. and Hill, C. and Kochanov, R.V. and Tan, Y. and Bernath, P.F. and Birk, M. and Boudon, V. and Campargue, A. and Chance, K.V. and Drouin, B.J. and Flaud, J.-M. and Gamache, R.R. and Hodges, J.T. and Jacquemart, D. and Perevalov, V.I. and Perrin, A. and Shine, K.P. and Smith, M.-A.H. and Tennyson, J. and Toon, G.C. and Tran, H. and Tyuterev, V.G. and Barbe, A. and Császár, A.G. and Devi, V.M. and Furtenbacher, T. and Harrison, J.J. and Hartmann, J.-M. and Jolly, A. and Johnson, T.J. and Karman, T. and Kleiner, I. and Kyuberis, A.A. and Loos, J. and Lyulin, O.M. and Massie, S.T. and Mikhailenko, S.N. and Moazzen-Ahmadi, N. and Müller, H.S.P. and Naumenko, O.V. and Nikitin, A.V. and Polyansky, O.L. and Rey, M. and Rotger, M. and Sharpe, S.W. and Sung, K. and Starikova, E. and Tashkun, S.A. and Auwera, J. Vander and Wagner, G. and Wilzewski, J. and Wcisło, P. and Yu, S. and Zak, E.J.
Journal of Quantitative Spectroscopy and Radiative Transfer 203, 3–69 (2017)

The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres
Tennyson, Jonathan and Yurchenko, Sergei N. and Al-Refaie, Ahmed F. and Barton, Emma J. and Chubb, Katy L. and Coles, Phillip A. and Diamantopoulou, S. and Gorman, Maire N. and Hill, Christian and Lam, Aden Z. and Lodi, Lorenzo and McKemmish, Laura K. and Na, Yueqi and Owens, Alec and Polyansky, Oleg L. and Rivlin, Tom and Sousa-Silva, Clara and Underwood, Daniel S. and Yachmenev, Andrey and Zak, Emil
Journal of Molecular Spectroscopy 327, 73–94 (2016)

NIST Recommended Rest Frequencies for Observed Interstellar Molecular Microwave Transitions—2002 Revision
Lovas, Frank J.
Journal of Physical and Chemical Reference Data 33, 177–355 (2004)

Submillimeter, Millimeter, And Microwave Spectral Line Catalog.
Pickett, H.M. and Poynter, R.L. and Cohen, E.A. and Delitsky, M.L. and Pearson, J.C. and Müller, H.S.P.
Journal of Quantitative Spectroscopy and Radiative Transfer 60, 883–890 (1998)

NIST Chemistry WebBook, NIST Standard Reference Database 69
Linstrom, Peter
National Institute of Standards and Technology (1997)

General Resources on Spectroscopy Data on Atoms

NIST Atomic Spectra Database
Kramida, A., Ralchenko, Yu., Reader, J. and NIST ASD Team
National Institute of Standards and Technology, Gaithersburg, MD (2023)

Handbook of Basic Atomic Spectroscopic Data
Sansonetti, J. E. and Martin, W. C.
Journal of Physical and Chemical Reference Data 34, 1559–2259 (2005)

Websites

Peter Bernath : https://bernath.uwaterloo.ca/molecularlists.php

MOOG : http://www.as.utexas.edu/~chris/lab.html

Splatalogue : https://splatalogue.online/advanced1.php

Cologne Database for Molecular Spectroscopy : https://cdms.astro.uni-koeln.de

Toyama Microwave Atlas for spectroscopists and astronomers : http://moodle.sci.u-toyama.ac.jp/atlas/

Nuclear Electromagnetic Moments : https://www-nds.iaea.org/nuclearmoments/

Databases for Atomic and Plasma Physics : https://plasma-gate.weizmann.ac.il/directories/databases/

Jet Propulsion Laboratory Molecular Spectroscopy Catalog : https://spec.jpl.nasa.gov

Books

Spectra of atoms and molecules
Peter F. Bernath
Oxford University Press (2016)

The Spectra and Dynamics of Diatomic Molecules
Hélène Lefebvre-Brion and Robert W. Field
Elsevier (2004)

Rotational Spectroscopy of Diatomic Molecules
John M. Brown and Alan Carrington
Cambridge University Press (2003)

Reference Data on Atoms, Molecules, and Ions
Alexandre A. Radzig and Boris M. Smirnov
Springer Berlin Heidelberg (1985)

Molecular Spectra and Molecular Structure
K. P. Huber and G. Herzberg
Springer (US) (1979)

Tables of molecular vibrational frequencies. Consolidated volume II
T. Shimanouchi
J. Phys. Chem. Ref. Data 6, 993–1102 (1977) (1977)

Spectroscopic Data (Homonuclear Diatomic Molecules)
S. N. Suchard, J. E. Melzer
Springer US (1976)

Spectroscopic Data Volume 1 Part A/B (Heteronuclear Diatomic Molecules)
S. N. Suchard
Plenum Data Company (1975)

Tables of Molecular Vibrational Frequencies, Consolidated Volume I
T. Shimanouchi
Commerce Department, National Institute of Standards and Technology (1972)