NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1675	5.971	2.628	A₁	0.9097
1673	5.976	14.28	B₂	0.9097
1638	6.104	3.865	A₁	0.9523
1586	6.305	11.34	A₁	0.9523
1577	6.343	2.358	B₂	0.9523
1534	6.519	15.16	B₂	0.9523
1534	6.519	44.18	A₁	0.9523
1501	6.661	0.563	B₂	0.9523
1451	6.891	3.534	A₁	0.9523
1439	6.947	4.027	B₂	0.9523
1432	6.986	3.062	B₂	0.9523
1419	7.045	3.855	A₁	0.9523
1390	7.192	7.843	A₁	0.9523
1358	7.363	2.206	A₁	0.9523
1352	7.395	1.63	B₂	0.9523
1324	7.551	5.396	A₁	0.9523
1320	7.577	2.928	B₂	0.9523
1298	7.703	0.2016	A₁	0.9523
1271	7.865	8.115	B₂	0.9523
1270	7.876	6.981	B₂	0.9523
1238	8.078	22.28	A₁	0.9523
1170	8.548	45.02	A₁	0.9523
1167	8.568	0.0121	B₂	0.9523
1138	8.784	9.107	B₂	0.9523
1118	8.945	3.402	A₁	0.9523
1089	9.186	14.01	B₂	0.9523
1076	9.297	0.216	A₁	0.9523
1045	9.566	4.464	B₂	0.9563
982.5	10.18	0.1843	A₁	0.9563
951.2	10.51	0.0407	A₁	0.9563
948.5	10.54	2.43	B₂	0.9563
861.3	11.61	4.503	B₂	0.9563
818.8	12.21	2.369	B₂	0.9563
787.3	12.7	0.508	A₁	0.9563
759.9	13.16	0	A₂	0.9563
755.4	13.24	0.4577	B₁	0.9563
716.6	13.96	0.4791	A₁	0.9563
692.6	14.44	0.1188	B₁	0.9563
664.6	15.05	39.41	B₂	0.9563
658.2	15.19	6.614	A₁	0.9563
648.8	15.41	0.1784	B₁	0.9563
646	15.48	0	A₂	0.9563
642.9	15.56	1.419	A₁	0.9563
623.2	16.05	0	A₂	0.9563
606.7	16.48	15.34	A₁	0.9563
605	16.53	7.414	B₂	0.9563
586.4	17.05	0.4204	B₁	0.9563
559.9	17.86	2.767	B₂	0.9563
552.4	18.1	0	A₂	0.9563
544.7	18.36	34.61	A₁	0.9563
521.6	19.17	0.4032	B₁	0.9563
519.1	19.26	0.7564	A₁	0.9563
510.2	19.6	2.157	B₂	0.9563
497.5	20.1	0.0618	B₁	0.9563
492.3	20.31	0	A₂	0.9563
490.9	20.37	0.1458	A₁	0.9563
466.3	21.45	12.23	B₂	0.9563
455.2	21.97	3.156	A₁	0.9563
451.5	22.15	0.209	B₂	0.9563
440.6	22.7	148.7	B₂	0.9563
436.8	22.9	0.0013	B₁	0.9563
393.7	25.4	0.1037	B₁	0.9563
381.8	26.19	0	A₂	0.9563
368.4	27.15	2.45	B₂	0.9563
360.1	27.77	1.73	A₁	0.9563
359.7	27.8	0	A₂	0.9563
352.3	28.38	0.0046	B₁	0.9563
343.5	29.11	3.209	A₁	0.9563
309.2	32.34	0	A₂	0.9563
299.6	33.38	0.058	B₁	0.9563
279.2	35.82	0	B₂	0.9563
265.8	37.63	0	A₂	0.9563
235.8	42.4	0.225	B₂	0.9563
198.1	50.49	0.0005	B₁	0.9563
182.4	54.83	0	A₂	0.9563
155.2	64.43	0.1248	B₁	0.9563
140.1	71.4	0	A₂	0.9563
109.5	91.3	0.0305	A₁	0.9563
95.52	104.7	0.0091	B₁	0.9563
57.8	173	0	A₂	0.9563
33.31	300.2	0.0237	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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