NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3095	3.231	0.0382	A₁	0.9597
3095	3.231	22.9	B₁	0.9597
3085	3.241	5.51	B₂	0.9597
3085	3.242	0	A₂	0.9597
3021	3.31	0.162	A₁	0.9597
3021	3.31	0.315	B₂	0.9597
2962	3.376	1.88	B₂	0.9597
2962	3.376	0.73	A₁	0.9597
2955	3.384	0	A₂	0.9597
2955	3.384	9.9	B₁	0.9597
2952	3.387	10	A₁	0.9597
2952	3.387	27.4	B₂	0.9597
2818	3.548	0	A₂	0.9597
2818	3.548	4.11	A₁	0.9597
2817	3.55	63.9	B₁	0.9597
2815	3.552	263	B₂	0.9597
1623	6.16	0.383	A₁	0.9691
1553	6.44	15.9	B₁	0.9691
1477	6.77	30.7	B₂	0.9691
1476	6.775	14.8	A₁	0.9691
1457	6.862	187	B₁	0.9691
1443	6.928	104	B₂	0.9691
1430	6.995	197	B₂	0.9691
1425	7.019	0	A₂	0.9691
1419	7.046	1.02	A₁	0.9691
1405	7.119	0	A₂	0.9691
1397	7.16	11.5	A₁	0.9691
1384	7.225	103	B₂	0.9691
1380	7.249	127	B₁	0.9691
1377	7.26	8.07	A₁	0.9691
1370	7.298	0	A₂	0.9691
1368	7.309	2.63	B₁	0.9691
1363	7.335	0	A₂	0.9691
1363	7.335	103	B₂	0.9691
1326	7.544	70.4	B₁	0.9691
1316	7.599	0	A₂	0.9691
1276	7.835	0.0008	A₁	0.9691
1220	8.199	91.8	B₁	0.9691
1218	8.212	0	A₂	0.9691
1208	8.278	0.548	A₁	0.9691
1205	8.297	6.92	B₂	0.9691
1193	8.385	177	B₂	0.9691
1191	8.398	74.3	B₁	0.9691
1172	8.532	0.477	A₁	0.9691
1156	8.647	0	A₂	0.9691
1137	8.794	34	B₁	0.9691
1124	8.9	0.269	A₁	0.9691
1089	9.187	0	A₂	0.9691
1083	9.237	176	B₁	0.9691
1082	9.239	0	A₂	0.9691
1037	9.64	4.12	B₁	0.9794
1037	9.642	0	A₂	0.9794
1035	9.66	9.25	A₁	0.9794
1034	9.668	9.66	B₂	0.9794
1018	9.826	0	A₂	0.9794
1010	9.897	0.861	B₂	0.9794
964.2	10.37	14.1	B₂	0.9794
902	11.09	22.1	B₁	0.9794
891.9	11.21	0.0383	A₁	0.9794
885.2	11.3	0.412	B₂	0.9794
875.1	11.43	0.121	B₁	0.9794
847.9	11.79	29.9	A₁	0.9794
819.5	12.2	0	A₂	0.9794
817.5	12.23	2.97	B₂	0.9794
808.8	12.36	21.3	A₁	0.9794
769.9	12.99	3.08	B₂	0.9794
767	13.04	3.98	B₁	0.9794
687.2	14.55	4.82	B₂	0.9794
677.2	14.77	0	A₂	0.9794
633.8	15.78	2.45	A₁	0.9794
585.8	17.07	0	A₂	0.9794
564.5	17.72	0.196	A₁	0.9794
537.1	18.62	5.6	B₂	0.9794
513.1	19.49	5.91	B₁	0.9794
484.7	20.63	3.55	A₁	0.9794
481.5	20.77	2.05	B₂	0.9794
456.7	21.9	9.89	B₁	0.9794
450.5	22.2	0	A₂	0.9794
407	24.57	0.785	B₂	0.9794
406.1	24.62	0	A₂	0.9794
375.8	26.61	0.067	A₁	0.9794
317.7	31.47	1.41	B₁	0.9794
277.7	36.01	3.92	B₂	0.9794
242.5	41.24	0	A₂	0.9794
240.1	41.64	4.97	A₁	0.9794
184.8	54.12	0.355	B₂	0.9794
155.5	64.31	3.45	A₁	0.9794
119.9	83.41	3.81	B₁	0.9794
78.49	127.4	0	A₂	0.9794
74.04	135.1	0.0049	A₁	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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