NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3104	3.221	18.38	A₁	0.9597
3103	3.223	43.12	B₂	0.9597
3088	3.239	3.161	A₁	0.9597
3085	3.241	0.5194	B₂	0.9597
3073	3.255	1.672	A₁	0.9597
3070	3.258	53.72	B₂	0.9597
3069	3.258	75.54	A₁	0.9597
3067	3.261	7.789	A₁	0.9597
3058	3.27	1.508	B₂	0.9597
3054	3.275	0.4208	B₂	0.9597
3053	3.275	3.876	A₁	0.9597
3049	3.28	2.06	B₂	0.9597
1630	6.135	0.5333	A₁	0.9691
1615	6.191	0.1204	B₂	0.9691
1604	6.233	11.62	B₂	0.9691
1596	6.266	0.489	A₁	0.9691
1584	6.313	2.648	B₂	0.9691
1571	6.366	0.0177	A₁	0.9691
1521	6.575	3.142	A₁	0.9691
1503	6.652	0.1568	B₂	0.9691
1475	6.781	0.2377	B₂	0.9691
1471	6.796	13.28	A₁	0.9691
1438	6.955	10.87	A₁	0.9691
1427	7.01	0.3593	B₂	0.9691
1403	7.129	14.28	B₂	0.9691
1401	7.139	2.337	A₁	0.9691
1361	7.346	0.0556	B₂	0.9691
1331	7.513	0.3706	A₁	0.9691
1319	7.582	5.222	A₁	0.9691
1310	7.633	3.054	B₂	0.9691
1301	7.687	1.05	A₁	0.9691
1260	7.938	2.054	B₂	0.9691
1250	8	0.3011	A₁	0.9691
1234	8.107	0.1971	B₂	0.9691
1212	8.254	0.0758	A₁	0.9691
1196	8.36	1.236	B₂	0.9691
1190	8.401	5.773	A₁	0.9691
1166	8.578	0.1951	A₁	0.9691
1150	8.699	1.107	A₁	0.9691
1147	8.72	1.961	B₂	0.9691
1103	9.066	3.39	B₂	0.9691
1087	9.202	0.1007	A₁	0.9691
1081	9.251	0.4847	B₂	0.9794
1080	9.262	0.7466	A₁	0.9794
1050	9.523	3.302	A₁	0.9794
994.3	10.06	0.7564	B₂	0.9794
960.6	10.41	0	A₂	0.9794
956.7	10.45	0	A₂	0.9794
947.3	10.56	1.27	B₁	0.9794
942	10.62	0.9542	B₂	0.9794
941.4	10.62	0	A₂	0.9794
916.5	10.91	0.0003	B₁	0.9794
882.9	11.33	9.476	B₁	0.9794
876.2	11.41	0	A₂	0.9794
874.9	11.43	0.2769	A₁	0.9794
848.2	11.79	0	A₂	0.9794
827.8	12.08	52.22	B₁	0.9794
823	12.15	0	A₂	0.9794
777.2	12.87	0.1426	A₁	0.9794
771.7	12.96	1.702	B₂	0.9794
770.1	12.99	3.02	B₁	0.9794
767.2	13.03	0	A₂	0.9794
750.8	13.32	77.4	B₁	0.9794
736.1	13.58	0	A₂	0.9794
709.6	14.09	0.0754	B₂	0.9794
705.5	14.17	3.969	B₁	0.9794
646.4	15.47	3.357	A₁	0.9794
641.6	15.59	0	A₂	0.9794
610.2	16.39	0.0157	B₂	0.9794
577.6	17.31	5.158	B₁	0.9794
562.2	17.79	0	A₂	0.9794
561.7	17.8	0.4021	B₂	0.9794
553.8	18.06	5.527	A₁	0.9794
528.8	18.91	0	A₂	0.9794
502.9	19.88	1.098	B₂	0.9794
490.9	20.37	0.4192	B₁	0.9794
452	22.13	0.5021	A₁	0.9794
429.6	23.28	0.5044	B₁	0.9794
424.4	23.56	0	A₂	0.9794
402.6	24.84	0.0014	B₂	0.9794
378.8	26.4	0.7556	A₁	0.9794
336.6	29.71	0.2362	A₁	0.9794
289.7	34.52	0	A₂	0.9794
277.2	36.07	0.5023	B₁	0.9794
252.7	39.58	0.2685	B₂	0.9794
220.6	45.33	1.379	B₁	0.9794
157.2	63.59	0	A₂	0.9794
127.3	78.54	2.19	B₁	0.9794
75.6	132.3	0	A₂	0.9794
48.28	207.1	0.004	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