NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3069	3.259	6.344	A₁	0.9595
3067	3.26	115.5	E₁	0.9595
3067	3.26	115.5	E₁	0.9595
3066	3.262	0	E₂	0.9595
3066	3.262	0	E₂	0.9595
3048	3.281	0	E₂	0.9595
3048	3.281	0	E₂	0.9595
3047	3.281	6.922	E₁	0.9595
3047	3.281	6.921	E₁	0.9595
3047	3.282	0	A₂	0.9595
1598	6.256	0.0024	A₁	0.9523
1594	6.274	0	E₂	0.9523
1594	6.274	0	E₂	0.9523
1589	6.293	1.52	E₁	0.9523
1589	6.293	1.521	E₁	0.9523
1460	6.849	0	A₂	0.9523
1428	7.002	2.881	E₁	0.9523
1428	7.002	2.881	E₁	0.9523
1427	7.005	0	E₂	0.9523
1427	7.005	0	E₂	0.9523
1414	7.072	2.151	A₁	0.9523
1392	7.183	0	E₂	0.9523
1392	7.183	0	E₂	0.9523
1391	7.191	2.781	E₁	0.9523
1391	7.191	2.782	E₁	0.9523
1329	7.523	0	E₂	0.9523
1329	7.523	0	E₂	0.9523
1296	7.715	9.805	E₁	0.9523
1296	7.715	9.804	E₁	0.9523
1232	8.118	1.393	A₁	0.9523
1212	8.249	0	A₂	0.9523
1179	8.479	0.0001	E₁	0.9523
1179	8.479	0.0001	E₁	0.9523
1158	8.637	0	E₂	0.9523
1158	8.637	0	E₂	0.9523
1139	8.782	4.369	E₁	0.9523
1139	8.782	4.37	E₁	0.9523
1131	8.84	0	E₂	0.9523
1131	8.84	0	E₂	0.9523
1062	9.417	0	E₂	0.9523
1062	9.417	0	E₂	0.9523
1018	9.824	1.644	A₁	0.9563
965.4	10.36	0	E₂	0.9563
965.4	10.36	0	E₂	0.9563
956.1	10.46	0.8335	E₁	0.9563
956.1	10.46	0.8329	E₁	0.9563
948.6	10.54	0	A₂	0.9563
926	10.8	0	A₂	0.9563
843.7	11.85	0.1494	E₁	0.9563
843.7	11.85	0.1493	E₁	0.9563
841.8	11.88	129.9	A₁	0.9563
818.4	12.22	6.051	E₁	0.9563
818.4	12.22	6.051	E₁	0.9563
789.5	12.67	0	E₂	0.9563
789.5	12.67	0	E₂	0.9563
752.6	13.29	0	E₂	0.9563
752.6	13.29	0	E₂	0.9563
746	13.41	2.996	E₁	0.9563
746	13.41	2.996	E₁	0.9563
657.8	15.2	17.31	E₁	0.9563
657.8	15.2	17.31	E₁	0.9563
644.8	15.51	0	A₂	0.9563
633	15.8	0	E₂	0.9563
633	15.8	0	E₂	0.9563
599.1	16.69	0	E₂	0.9563
599.1	16.69	0	E₂	0.9563
583.1	17.15	1.747	A₁	0.9563
543	18.42	15.78	A₁	0.9563
538.5	18.57	0	E₂	0.9563
538.5	18.57	0	E₂	0.9563
530.7	18.84	0	A₂	0.9563
442.1	22.62	3.425	E₁	0.9563
442.1	22.62	3.425	E₁	0.9563
433.2	23.09	0	E₂	0.9563
433.2	23.09	0	E₂	0.9563
401.2	24.92	2.389	E₁	0.9563
401.2	24.92	2.389	E₁	0.9563
305	32.79	0.0897	E₁	0.9563
305	32.79	0.0897	E₁	0.9563
273.7	36.53	0	E₂	0.9563
273.7	36.53	0	E₂	0.9563
143.4	69.71	5.264	A₁	0.9563
138.2	72.35	0	E₂	0.9563
138.2	72.35	0	E₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=256 freq 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