NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.209	2.932	A₁	0.9595
3112	3.213	7.427	B₂	0.9595
3109	3.216	0.7598	A₁	0.9595
3101	3.225	0.0451	B₂	0.9595
3092	3.234	1.324	A₁	0.9595
3091	3.236	0.2884	A₁	0.9595
3088	3.238	0.0138	B₂	0.9595
3082	3.244	0.9472	B₂	0.9595
3082	3.245	0.1861	A₁	0.9595
3078	3.249	0.5566	B₂	0.9595
1573	6.356	23.5	A₁	0.9523
1540	6.492	183.4	B₂	0.9523
1523	6.564	114.3	A₁	0.9523
1504	6.65	9.37	A₁	0.9523
1503	6.651	7.649	B₂	0.9523
1487	6.725	16.14	B₂	0.9523
1427	7.008	0.037	B₂	0.9523
1420	7.041	0.8524	A₁	0.9523
1411	7.087	80.54	B₂	0.9523
1404	7.124	2.173	A₁	0.9523
1345	7.436	0.1824	A₁	0.9523
1302	7.683	184.9	B₂	0.9523
1288	7.761	0.483	A₁	0.9523
1284	7.785	61.79	B₂	0.9523
1255	7.97	30.42	A₁	0.9523
1223	8.175	44.56	B₂	0.9523
1211	8.258	15.93	A₁	0.9523
1182	8.457	1.751	A₁	0.9523
1147	8.718	158.8	B₂	0.9523
1133	8.828	3.919	A₁	0.9523
1132	8.833	11.66	B₂	0.9523
1083	9.237	0.0838	A₁	0.9523
1033	9.68	3.539	B₂	0.9563
1030	9.705	5.468	A₁	0.9563
1013	9.867	0.9923	B₁	0.9563
1012	9.884	0	A₂	0.9563
986.1	10.14	0	A₂	0.9563
984.5	10.16	31.26	B₂	0.9563
973.9	10.27	4.2	B₁	0.9563
961.3	10.4	0	A₂	0.9563
888.2	11.26	7.244	B₁	0.9563
882.9	11.33	0	A₂	0.9563
857.5	11.66	8.489	B₂	0.9563
837.4	11.94	53.13	B₁	0.9563
829.3	12.06	0.0987	A₁	0.9563
763.1	13.1	0	A₂	0.9563
757	13.21	57.55	B₁	0.9563
757	13.21	0	A₂	0.9563
709.1	14.1	1.45	B₂	0.9563
696.2	14.36	0.004	A₁	0.9563
691.9	14.45	38.81	B₁	0.9563
596	16.78	46.22	B₂	0.9563
546.3	18.3	0.8142	A₁	0.9563
542.6	18.43	0	A₂	0.9563
489	20.45	2.281	B₂	0.9563
477	20.96	0	A₂	0.9563
470.2	21.27	0.2424	B₁	0.9563
430.3	23.24	0.4576	B₂	0.9563
406	24.63	9.954	B₁	0.9563
400	25	0.1226	A₁	0.9563
375.7	26.61	0	A₂	0.9563
238.8	41.88	0.0015	A₁	0.9563
231.5	43.2	0	A₂	0.9563
209.8	47.66	7.022	B₁	0.9563
100.1	99.91	1.373	B₁	0.9563
79.3	126.1	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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