NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3112	3.214	0	?B	0.9595
3108	3.217	62.7	?A	0.9595
3108	3.217	62.7	?A	0.9595
3092	3.234	1.43	?A	0.9595
3092	3.234	1.43	?A	0.9595
3087	3.239	0	?B	0.9595
3075	3.252	0	?B	0.9595
3072	3.256	51.5	?A	0.9595
3072	3.256	51.5	?A	0.9595
3058	3.271	2.5	?A	0.9595
3058	3.271	2.5	?A	0.9595
3056	3.272	0	?B	0.9595
1592	6.28	0	?B	0.9523
1587	6.301	0.475	?A	0.9523
1587	6.301	0.475	?A	0.9523
1555	6.429	0.179	?A	0.9523
1555	6.429	0.179	?A	0.9523
1534	6.52	0	?B	0.9523
1489	6.718	12.5	?A	0.9523
1489	6.718	12.5	?A	0.9523
1451	6.89	0	?B	0.9523
1433	6.977	0	?B	0.9523
1431	6.987	23.4	?A	0.9523
1431	6.987	23.4	?A	0.9523
1329	7.522	0.664	?A	0.9523
1329	7.522	0.663	?A	0.9523
1315	7.602	0	?B	0.9523
1296	7.716	0	?B	0.9523
1284	7.791	1.73	?A	0.9523
1284	7.791	1.73	?A	0.9523
1246	8.028	3.46	?A	0.9523
1246	8.028	3.46	?A	0.9523
1214	8.239	0	?B	0.9523
1191	8.393	0	?B	0.9523
1178	8.49	0.309	?A	0.9523
1178	8.49	0.309	?A	0.9523
1147	8.718	0	?B	0.9523
1101	9.08	0.208	?A	0.9523
1101	9.08	0.208	?A	0.9523
1059	9.44	0	?B	0.9563
1052	9.503	3.48	?A	0.9563
1052	9.503	3.48	?A	0.9563
1011	9.893	0	?B	0.9563
993.8	10.06	1.68	?A	0.9563
993.8	10.06	1.68	?A	0.9563
983.5	10.17	0	E"	0.9563
983.5	10.17	0	E"	0.9563
977	10.24	0	A₁"	0.9563
945.2	10.58	1.91	A₂"	0.9563
930.9	10.74	0	E"	0.9563
930.9	10.74	0	E"	0.9563
865.8	11.55	0	A₁"	0.9563
853.8	11.71	0	E"	0.9563
853.8	11.71	0	E"	0.9563
774.5	12.91	0.0001	?A	0.9563
774.5	12.91	0.0001	?A	0.9563
772	12.95	0	E"	0.9563
772	12.95	0	E"	0.9563
764.7	13.08	0	A₁"	0.9563
741.9	13.48	180	A₂"	0.9563
708.9	14.11	0	E"	0.9563
708.9	14.11	0	E"	0.9563
697.8	14.33	0	?B	0.9563
629.7	15.88	5.18	?A	0.9563
629.7	15.88	5.18	?A	0.9563
613.6	16.3	0	?B	0.9563
571.8	17.49	0	A₁"	0.9563
554.6	18.03	0	?B	0.9563
541	18.48	0	E"	0.9563
541	18.48	0	E"	0.9563
426.9	23.43	0	E"	0.9563
426.9	23.43	0	E"	0.9563
423.5	23.61	4.22	A₂"	0.9563
410.3	24.37	0	?B	0.9563
402.5	24.85	0.785	?A	0.9563
402.5	24.85	0.785	?A	0.9563
268.2	37.29	0	E"	0.9563
268.2	37.29	0	E"	0.9563
255.7	39.1	0.328	?A	0.9563
255.7	39.1	0.328	?A	0.9563
118.7	84.27	2.05	A₂"	0.9563
108.5	92.13	0	A₁"	0.9563
50.65	197.5	0	E"	0.9563
50.65	197.5	0	E"	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re 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