NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3095	3.231	0.0382	A₁	0.9597
3095	3.231	22.85	B₁	0.9597
3085	3.241	5.514	B₂	0.9597
3085	3.242	0	A₂	0.9597
3021	3.31	0.1617	A₁	0.9597
3021	3.31	0.3153	B₂	0.9597
2962	3.376	1.88	B₂	0.9597
2962	3.376	0.7297	A₁	0.9597
2955	3.384	0	A₂	0.9597
2955	3.384	9.901	B₁	0.9597
2952	3.387	10.04	A₁	0.9597
2952	3.387	27.35	B₂	0.9597
2818	3.548	0	A₂	0.9597
2818	3.548	4.114	A₁	0.9597
2817	3.55	63.86	B₁	0.9597
2815	3.552	262.6	B₂	0.9597
1623	6.16	0.383	A₁	0.9691
1553	6.44	15.88	B₁	0.9691
1477	6.77	30.67	B₂	0.9691
1476	6.775	14.8	A₁	0.9691
1457	6.862	187	B₁	0.9691
1443	6.928	104.1	B₂	0.9691
1430	6.995	197.4	B₂	0.9691
1425	7.019	0	A₂	0.9691
1419	7.046	1.018	A₁	0.9691
1405	7.119	0	A₂	0.9691
1397	7.16	11.46	A₁	0.9691
1384	7.225	103.3	B₂	0.9691
1380	7.249	127.4	B₁	0.9691
1377	7.26	8.072	A₁	0.9691
1370	7.298	0	A₂	0.9691
1368	7.309	2.626	B₁	0.9691
1363	7.335	0	A₂	0.9691
1363	7.335	103.3	B₂	0.9691
1326	7.544	70.37	B₁	0.9691
1316	7.599	0	A₂	0.9691
1276	7.835	0.0008	A₁	0.9691
1220	8.199	91.82	B₁	0.9691
1218	8.212	0	A₂	0.9691
1208	8.278	0.5482	A₁	0.9691
1205	8.297	6.919	B₂	0.9691
1193	8.385	176.9	B₂	0.9691
1191	8.398	74.31	B₁	0.9691
1172	8.532	0.4774	A₁	0.9691
1156	8.647	0	A₂	0.9691
1137	8.794	34.04	B₁	0.9691
1124	8.9	0.2685	A₁	0.9691
1089	9.187	0	A₂	0.9691
1083	9.237	176.5	B₁	0.9691
1082	9.239	0	A₂	0.9691
1037	9.64	4.119	B₁	0.9794
1037	9.642	0	A₂	0.9794
1035	9.66	9.252	A₁	0.9794
1034	9.668	9.664	B₂	0.9794
1018	9.826	0	A₂	0.9794
1010	9.897	0.8607	B₂	0.9794
964.2	10.37	14.06	B₂	0.9794
902	11.09	22.11	B₁	0.9794
891.9	11.21	0.0383	A₁	0.9794
885.2	11.3	0.4117	B₂	0.9794
875.1	11.43	0.1213	B₁	0.9794
847.9	11.79	29.91	A₁	0.9794
819.5	12.2	0	A₂	0.9794
817.5	12.23	2.97	B₂	0.9794
808.8	12.36	21.26	A₁	0.9794
769.9	12.99	3.076	B₂	0.9794
767	13.04	3.978	B₁	0.9794
687.2	14.55	4.822	B₂	0.9794
677.2	14.77	0	A₂	0.9794
633.8	15.78	2.455	A₁	0.9794
585.8	17.07	0	A₂	0.9794
564.5	17.72	0.1957	A₁	0.9794
537.1	18.62	5.599	B₂	0.9794
513.1	19.49	5.913	B₁	0.9794
484.7	20.63	3.55	A₁	0.9794
481.5	20.77	2.047	B₂	0.9794
456.7	21.9	9.892	B₁	0.9794
450.5	22.2	0	A₂	0.9794
407	24.57	0.7855	B₂	0.9794
406.1	24.62	0	A₂	0.9794
375.8	26.61	0.067	A₁	0.9794
317.7	31.47	1.411	B₁	0.9794
277.7	36.01	3.919	B₂	0.9794
242.5	41.24	0	A₂	0.9794
240.1	41.64	4.965	A₁	0.9794
184.8	54.12	0.3554	B₂	0.9794
155.5	64.31	3.447	A₁	0.9794
119.9	83.41	3.813	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS