NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3139	3.185	3.06	A₁	0.9595
3138	3.187	13.8	B₂	0.9595
3126	3.199	9.87	A₁	0.9595
3118	3.207	0.85	A₁	0.9595
3117	3.208	7.81	B₂	0.9595
3110	3.216	2.66	B₂	0.9595
3103	3.222	0.0526	A₁	0.9595
3101	3.225	3.59	B₂	0.9595
3100	3.226	3.39	A₁	0.9595
3089	3.237	1.42	B₂	0.9595
3089	3.237	0.395	A₁	0.9595
3088	3.239	0.0433	B₂	0.9595
1565	6.388	9.95	B₂	0.9523
1565	6.392	97.3	A₁	0.9523
1528	6.543	224	B₂	0.9523
1527	6.549	16.5	A₁	0.9523
1511	6.62	102	A₁	0.9523
1501	6.661	0.277	B₂	0.9523
1476	6.775	15.8	A₁	0.9523
1446	6.917	44.1	B₂	0.9523
1434	6.974	38.9	A₁	0.9523
1425	7.017	137	B₂	0.9523
1425	7.018	20.3	A₁	0.9523
1365	7.327	1.42	B₂	0.9523
1349	7.415	10.6	A₁	0.9523
1328	7.533	308	B₂	0.9523
1322	7.567	1.16	A₁	0.9523
1298	7.704	19.1	B₂	0.9523
1292	7.737	10.1	A₁	0.9523
1266	7.9	25.4	B₂	0.9523
1264	7.913	50.7	A₁	0.9523
1234	8.104	47.2	A₁	0.9523
1196	8.365	5.32	A₁	0.9523
1185	8.44	14.4	A₁	0.9523
1182	8.461	231	B₂	0.9523
1149	8.704	9.13	B₂	0.9523
1098	9.109	2.65	B₂	0.9523
1090	9.178	6.86	A₁	0.9523
1060	9.43	0.0294	B₂	0.9523
1057	9.457	2.1	A₁	0.9563
1042	9.597	7.77	B₂	0.9563
1023	9.778	0.891	A₁	0.9563
1011	9.895	0	A₂	0.9563
1008	9.922	1.01	B₁	0.9563
1008	9.922	0.171	B₂	0.9563
1004	9.965	0	A₂	0.9563
971.9	10.29	30.6	A₁	0.9563
971.7	10.29	2.05	B₁	0.9563
958	10.44	0.0368	B₁	0.9563
954.3	10.48	0	A₂	0.9563
902.5	11.08	138	B₂	0.9563
875	11.43	0	A₂	0.9563
865.2	11.56	1.81	B₁	0.9563
857	11.67	0	A₂	0.9563
779.8	12.82	5.21	B₁	0.9563
775.1	12.9	0	A₂	0.9563
770.3	12.98	0.885	A₁	0.9563
748.6	13.36	180	B₁	0.9563
743.7	13.45	0	A₂	0.9563
706.1	14.16	0	A₂	0.9563
685.1	14.6	13.1	B₁	0.9563
681.8	14.67	2.95	A₁	0.9563
671.1	14.9	243	B₂	0.9563
617.8	16.19	10.6	A₁	0.9563
602.1	16.61	2.99	B₂	0.9563
561.8	17.8	1.3	B₂	0.9563
556.1	17.98	1.23	B₂	0.9563
529.4	18.89	0	A₂	0.9563
520.1	19.23	0.653	B₁	0.9563
492.8	20.29	0	A₂	0.9563
420.2	23.8	0.338	B₁	0.9563
412.5	24.24	0.0815	A₁	0.9563
401.4	24.91	4.95	B₁	0.9563
400.6	24.96	0.492	A₁	0.9563
400.1	25	0	A₂	0.9563
305.4	32.74	29.8	B₂	0.9563
254.4	39.32	0	A₂	0.9563
253.7	39.42	0.325	A₁	0.9563
246.2	40.62	0.0071	B₁	0.9563
115.7	86.41	4.74	B₁	0.9563
115.7	86.46	165	B₂	0.9563
88.41	113.1	0	A₂	0.9563
53.02	188.6	0.0109	B₁	0.9563
37.23	268.6	0	A₂	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