NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3109	3.217	0	A_G	0.9595
3108	3.217	67.8	B_U	0.9595
3093	3.234	13.5	B_U	0.9595
3092	3.234	0	A_G	0.9595
3081	3.246	0	A_G	0.9595
3080	3.246	88.4	B_U	0.9595
3063	3.265	44.6	B_U	0.9595
3063	3.265	0	A_G	0.9595
3056	3.272	0	A_G	0.9595
3055	3.273	20.9	B_U	0.9595
3051	3.277	0.627	B_U	0.9595
3051	3.278	0	A_G	0.9595
1599	6.254	0	A_G	0.9523
1597	6.261	2.02	B_U	0.9523
1589	6.293	0	A_G	0.9523
1580	6.33	8.16	B_U	0.9523
1543	6.48	0	A_G	0.9523
1511	6.618	0	A_G	0.9523
1506	6.641	9.27	B_U	0.9523
1476	6.775	8.72	B_U	0.9523
1448	6.906	0	A_G	0.9523
1429	7	0	A_G	0.9523
1426	7.012	4.85	B_U	0.9523
1417	7.055	10.3	B_U	0.9523
1355	7.379	0	A_G	0.9523
1349	7.413	0	A_G	0.9523
1340	7.463	2.7	B_U	0.9523
1315	7.606	0	A_G	0.9523
1296	7.717	0.008	B_U	0.9523
1256	7.963	15.8	B_U	0.9523
1253	7.982	0	A_G	0.9523
1234	8.105	2.93	B_U	0.9523
1223	8.179	0	A_G	0.9523
1189	8.412	2.28	B_U	0.9523
1180	8.478	0	A_G	0.9523
1173	8.528	0	A_G	0.9523
1164	8.59	2.85	B_U	0.9523
1151	8.686	0.442	B_U	0.9523
1134	8.82	0	A_G	0.9523
1072	9.327	0.421	B_U	0.9523
1039	9.625	0	A_G	0.9563
1030	9.707	6.85	B_U	0.9563
1014	9.86	0	A_G	0.9563
986.4	10.14	0.122	A_U	0.9563
985	10.15	0	B_G	0.9563
966.1	10.35	0	B_G	0.9563
955.9	10.46	0.278	A_U	0.9563
944.5	10.59	4.08	A_U	0.9563
937.3	10.67	0	B_G	0.9563
875.4	11.42	3.57	B_U	0.9563
873.4	11.45	0	A_G	0.9563
866.5	11.54	0	B_G	0.9563
861.7	11.61	9.26	A_U	0.9563
848.4	11.79	2.25	B_U	0.9563
824.4	12.13	0	B_G	0.9563
814.1	12.28	64.4	A_U	0.9563
775.2	12.9	0	B_G	0.9563
768.6	13.01	0	A_G	0.9563
760.5	13.15	97.4	A_U	0.9563
738.3	13.54	0	B_G	0.9563
730.8	13.68	0.0378	A_U	0.9563
683.9	14.62	11.1	B_U	0.9563
678.4	14.74	0	A_G	0.9563
674	14.84	0	B_G	0.9563
578.4	17.29	4.87	A_U	0.9563
570.7	17.52	0	A_G	0.9563
569.9	17.55	0.776	B_U	0.9563
552.5	18.1	2.37	A_U	0.9563
537.6	18.6	2.1	B_U	0.9563
509.3	19.64	0	B_G	0.9563
480.2	20.82	0	A_G	0.9563
480.2	20.82	8.36	B_U	0.9563
474.9	21.06	0	B_G	0.9563
429.5	23.28	8.02	A_U	0.9563
383.3	26.09	0	B_G	0.9563
377.8	26.47	0	A_G	0.9563
288.9	34.61	0	A_G	0.9563
288.5	34.66	0.125	A_U	0.9563
232.8	42.95	4.36	A_U	0.9563
185.8	53.83	0.492	B_U	0.9563
173.4	57.68	0	B_G	0.9563
134.4	74.4	0	B_G	0.9563
76.69	130.4	0.194	A_U	0.9563
50.01	200	0.152	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G guess=check scfcyc=128 freq
# geom=(check,nodistanc ,noangle,nodihedral)

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