NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3083	3.244	51.7	A₁	0.9595
3079	3.248	38.3	A₁	0.9595
3078	3.249	62.9	B₂	0.9595
3067	3.26	36.6	B₂	0.9595
3064	3.264	37.9	A₁	0.9595
3063	3.264	2.02	B₂	0.9595
3054	3.275	0.264	A₁	0.9595
3052	3.276	0.712	A₁	0.9595
3052	3.277	0.281	B₂	0.9595
3050	3.278	25.1	B₂	0.9595
3050	3.279	0.341	A₁	0.9595
3047	3.282	0.746	B₂	0.9595
1616	6.19	0.0218	B₂	0.9523
1594	6.272	0.45	B₂	0.9523
1592	6.281	2.4	B₂	0.9523
1587	6.301	1.89	A₁	0.9523
1579	6.333	5.14	A₁	0.9523
1557	6.421	0.0015	A₁	0.9523
1491	6.708	4.44	A₁	0.9523
1472	6.795	8.12	B₂	0.9523
1455	6.872	4.09	B₂	0.9523
1430	6.991	38.7	A₁	0.9523
1430	6.994	0.99	B₂	0.9523
1419	7.049	32.7	A₁	0.9523
1401	7.136	2.86	A₁	0.9523
1386	7.213	1.92	A₁	0.9523
1354	7.388	0.101	B₂	0.9523
1343	7.448	0.0239	A₁	0.9523
1331	7.514	0.527	A₁	0.9523
1330	7.52	0.661	B₂	0.9523
1257	7.957	0.578	A₁	0.9523
1253	7.979	7.07	B₂	0.9523
1236	8.092	0.833	B₂	0.9523
1216	8.224	0.0001	B₂	0.9523
1197	8.351	3.34	B₂	0.9523
1191	8.396	1.64	A₁	0.9523
1179	8.482	0.375	A₁	0.9523
1164	8.594	0.0013	A₁	0.9523
1163	8.602	1.46	B₂	0.9523
1137	8.794	0.0309	B₂	0.9523
1086	9.211	2.82	B₂	0.9523
1071	9.341	0.828	A₁	0.9523
1035	9.665	2.12	A₁	0.9563
1016	9.842	3.44	A₁	0.9563
1009	9.913	0.44	B₂	0.9563
985.7	10.14	0	A₂	0.9563
978.1	10.22	1.24	B₁	0.9563
969.5	10.31	0	A₂	0.9563
951.2	10.51	5.5	B₁	0.9563
943.6	10.6	0.141	B₂	0.9563
911.3	10.97	0.602	A₁	0.9563
910.4	10.98	0.392	B₁	0.9563
908.7	11	0	A₂	0.9563
896.7	11.15	0	A₂	0.9563
887.4	11.27	28.4	B₁	0.9563
872.7	11.46	1.05	B₂	0.9563
849.6	11.77	0	A₂	0.9563
824.4	12.13	68	B₁	0.9563
801	12.48	0.99	A₁	0.9563
774	12.92	0	A₂	0.9563
770.9	12.97	27.1	B₁	0.9563
757.6	13.2	0	A₂	0.9563
751.2	13.31	0.116	A₁	0.9563
745.6	13.41	49.7	B₁	0.9563
717	13.95	0	A₂	0.9563
689.9	14.49	0.806	B₂	0.9563
667.5	14.98	0.0001	A₁	0.9563
626.9	15.95	0	A₂	0.9563
619.1	16.15	2.68	B₁	0.9563
605.3	16.52	5.1	A₁	0.9563
589.2	16.97	0.699	B₂	0.9563
554.4	18.04	4.49	A₁	0.9563
554.1	18.05	0	A₂	0.9563
541.7	18.46	0.0155	B₂	0.9563
498.8	20.05	0.122	B₂	0.9563
474	21.1	10.9	B₁	0.9563
461.2	21.68	0.493	B₁	0.9563
451.2	22.16	0.588	A₁	0.9563
448.5	22.3	0	A₂	0.9563
407.4	24.55	0.029	B₁	0.9563
324.8	30.79	1.81	B₁	0.9563
313.8	31.87	0.454	B₂	0.9563
283.5	35.27	0.0066	A₁	0.9563
278.4	35.92	0	A₂	0.9563
208.3	48.01	0	A₂	0.9563
166.5	60.07	2.28	B₁	0.9563
162.4	61.56	0.151	B₁	0.9563
139.6	71.62	0.0676	B₂	0.9563
81.16	123.2	0	A₂	0.9563
59.49	168.1	0.875	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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