NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3106	3.22	0.1586	A₁	0.9597
3106	3.22	8.703	A₁	0.9597
3106	3.22	8.852	B₁	0.9597
3099	3.226	15.51	B₂	0.9597
3099	3.227	0.0096	B₂	0.9597
3099	3.227	0	A₂	0.9597
3092	3.234	0.0004	A₁	0.9597
3092	3.234	5.005	B₁	0.9597
3092	3.234	4.999	A₁	0.9597
3089	3.237	1.095	B₂	0.9597
3089	3.237	0.0002	B₂	0.9597
3089	3.237	0	A₂	0.9597
3022	3.309	0	A₁	0.9597
3021	3.31	0.0888	B₂	0.9597
1544	6.475	0.0005	A₁	0.9691
1519	6.585	0	A₂	0.9691
1519	6.585	0.0003	B₂	0.9691
1511	6.617	38.4	B₂	0.9691
1509	6.628	613.9	B₁	0.9691
1509	6.628	614	A₁	0.9691
1453	6.882	0	A₂	0.9691
1453	6.882	0.0001	B₂	0.9691
1451	6.89	0	A₁	0.9691
1441	6.942	6.366	B₂	0.9691
1427	7.009	3.121	B₁	0.9691
1427	7.009	3.133	A₁	0.9691
1378	7.259	11.86	B₁	0.9691
1378	7.259	11.86	A₁	0.9691
1351	7.399	0.0001	A₁	0.9691
1327	7.536	0	A₂	0.9691
1327	7.536	0	B₂	0.9691
1267	7.892	1.752	B₂	0.9691
1210	8.262	10.95	B₁	0.9691
1210	8.262	11.03	A₁	0.9691
1209	8.272	0.0004	A₁	0.9691
1179	8.483	0.1995	B₁	0.9691
1179	8.484	0.2103	A₁	0.9691
1176	8.506	0.0001	A₁	0.9691
1161	8.616	20.16	B₂	0.9691
1160	8.618	0	A₂	0.9691
1160	8.619	0.0018	B₂	0.9691
1155	8.66	0	A₂	0.9691
1155	8.661	0	B₂	0.9691
1149	8.705	132.3	B₁	0.9691
1149	8.705	132.4	A₁	0.9691
1126	8.882	4.734	B₂	0.9691
1097	9.112	0	A₂	0.9691
1097	9.113	0	B₂	0.9691
1012	9.877	0	A₂	0.9794
1012	9.886	0	A₂	0.9794
1012	9.886	0	B₂	0.9794
999.5	10	0.0017	A₁	0.9794
990.8	10.09	109.6	B₁	0.9794
990.7	10.09	109.7	A₁	0.9794
979.1	10.21	5.06	A₁	0.9794
979.1	10.21	5.096	B₁	0.9794
977	10.24	0.001	B₁	0.9794
904.8	11.05	0.9136	B₂	0.9794
896.6	11.15	0	A₂	0.9794
896.6	11.15	0	B₂	0.9794
881.2	11.35	0	A₂	0.9794
837.6	11.94	0	B₂	0.9794
837.5	11.94	0	A₂	0.9794
788.3	12.69	171.5	A₁	0.9794
788.3	12.69	171.4	B₁	0.9794
772.7	12.94	0.0002	A₁	0.9794
767.4	13.03	0	B₁	0.9794
749.2	13.35	0	B₂	0.9794
749.2	13.35	0	A₂	0.9794
734.4	13.62	60.38	A₁	0.9794
734.4	13.62	60.37	B₁	0.9794
708	14.13	0	A₂	0.9794
640.6	15.61	2.185	B₂	0.9794
634.3	15.76	0	A₁	0.9794
612.3	16.33	15	A₁	0.9794
612.3	16.33	14.99	B₁	0.9794
540.1	18.51	0	A₂	0.9794
540.1	18.51	0	B₂	0.9794
475.8	21.02	5.933	A₁	0.9794
475.7	21.02	5.919	B₁	0.9794
432	23.15	0	A₂	0.9794
429.3	23.3	0	B₁	0.9794
410.3	24.37	0	B₂	0.9794
410.3	24.37	0	A₂	0.9794
370.7	26.97	0	A₂	0.9794
370.6	26.98	0	B₂	0.9794
360.8	27.72	0	A₁	0.9794
281.4	35.53	17.17	A₁	0.9794
281.3	35.54	17.16	B₁	0.9794
213.2	46.91	0.5853	B₂	0.9794
203.2	49.2	0	B₁	0.9794
110.4	90.57	0	A₂	0.9794
101.9	98.12	0	B₂	0.9794
101.8	98.25	0	A₂	0.9794
60.26	165.9	6.2	A₁	0.9794
60.03	166.6	6.196	B₁	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