NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3078	3.249	0.817	A₁	0.9595
3077	3.25	96.1	B₂	0.9595
3068	3.26	52.5	A₁	0.9595
3062	3.265	3.68	B₂	0.9595
3062	3.265	34.9	A₁	0.9595
3051	3.278	0.349	A₁	0.9595
3050	3.278	0.104	B₂	0.9595
3047	3.281	1.96	B₂	0.9595
2952	3.388	12.6	B₁	0.9595
2920	3.425	15.8	A₁	0.9595
1609	6.217	1.77	A₁	0.9523
1593	6.277	0.131	B₂	0.9523
1575	6.35	1.4	A₁	0.9523
1569	6.373	5.42	B₂	0.9523
1484	6.739	1.26	A₁	0.9523
1476	6.775	1.08	B₂	0.9523
1443	6.93	0.111	A₁	0.9523
1439	6.949	5.27	A₁	0.9523
1427	7.007	8.48	A₁	0.9523
1415	7.066	9.2	B₂	0.9523
1401	7.138	3.62	B₂	0.9523
1345	7.434	0.555	A₁	0.9523
1338	7.473	0.148	B₂	0.9523
1301	7.684	4.79	A₁	0.9523
1254	7.975	0.0218	B₂	0.9523
1219	8.203	0.0509	B₂	0.9523
1205	8.298	6.13	A₁	0.9523
1200	8.337	0.416	A₁	0.9523
1188	8.415	0.196	B₂	0.9523
1169	8.555	0.331	B₂	0.9523
1160	8.622	0.0385	A₁	0.9523
1142	8.756	0.275	A₁	0.9523
1133	8.827	0	A₂	0.9523
1055	9.483	4.64	B₂	0.9563
1021	9.79	0.011	A₁	0.9563
1006	9.943	1.03	B₂	0.9563
994.1	10.06	0.325	B₂	0.9563
973.9	10.27	0	A₂	0.9563
972.3	10.29	3.85	B₁	0.9563
963.8	10.38	0.0402	A₁	0.9563
961.9	10.4	0	A₂	0.9563
946.5	10.56	1.54	B₁	0.9563
896.4	11.16	0	A₂	0.9563
887.1	11.27	8.87	B₁	0.9563
821.5	12.17	65.5	B₁	0.9563
813.1	12.3	0	A₂	0.9563
812.7	12.3	0.427	A₁	0.9563
771.2	12.97	0	A₂	0.9563
766.3	13.05	6.71	B₂	0.9563
749.9	13.34	35.5	B₁	0.9563
702.3	14.24	13.6	B₁	0.9563
691	14.47	0.0182	B₂	0.9563
647.9	15.44	1.12	A₁	0.9563
613.8	16.29	0	A₂	0.9563
585.9	17.07	1.41	A₁	0.9563
564	17.73	0	A₂	0.9563
542.3	18.44	0.142	B₂	0.9563
518.8	19.27	0.169	B₂	0.9563
497.1	20.12	1.39	B₁	0.9563
483.5	20.68	0.855	B₂	0.9563
467.9	21.37	0.983	B₁	0.9563
434.9	22.99	0.0124	A₁	0.9563
423.6	23.61	0	A₂	0.9563
332.2	30.1	1.41	A₁	0.9563
280.5	35.65	0	A₂	0.9563
255.7	39.12	1.58	B₁	0.9563
198.3	50.43	7.48	B₁	0.9563
182.6	54.77	0	A₂	0.9563
92.9	107.6	1.05	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq=hpmodes geom=check guess=check
# gfprint

You are kindly asked to consider the following references for citation when using the database:

Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, 282, 7, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS