NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3100	3.226	32.69	A₁	0.9595
3088	3.238	33.64	B₂	0.9595
3081	3.246	2.677	A₁	0.9595
3077	3.25	55.47	B₂	0.9595
3069	3.258	47.2	A₁	0.9595
3062	3.265	19.14	A₁	0.9595
3061	3.267	0.0415	B₂	0.9595
3052	3.277	2.769	B₂	0.9595
3051	3.278	4.863	A₁	0.9595
3047	3.282	0.58	B₂	0.9595
1601	6.247	0.8258	A₁	0.9523
1595	6.27	0.552	B₂	0.9523
1586	6.307	4.431	A₁	0.9523
1546	6.469	0.0141	B₂	0.9523
1513	6.611	1.771	A₁	0.9523
1488	6.719	7.118	B₂	0.9523
1453	6.882	14.22	B₂	0.9523
1435	6.968	3.614	A₁	0.9523
1412	7.081	0.6338	B₂	0.9523
1409	7.096	0.9909	A₁	0.9523
1335	7.489	2.206	A₁	0.9523
1327	7.533	0.0452	B₂	0.9523
1291	7.746	1.599	A₁	0.9523
1281	7.809	0.05	B₂	0.9523
1243	8.048	9.386	A₁	0.9523
1217	8.215	0.8578	B₂	0.9523
1195	8.365	1.991	A₁	0.9523
1175	8.513	0.6845	B₂	0.9523
1166	8.573	0.0267	A₁	0.9523
1156	8.65	0.2363	A₁	0.9523
1141	8.761	1.268	B₂	0.9523
1086	9.206	0.8607	A₁	0.9523
1037	9.647	3.629	B₂	0.9563
1034	9.672	0.582	A₁	0.9563
997.1	10.03	1.417	B₂	0.9563
986.1	10.14	0.0232	B₁	0.9563
985.6	10.15	0	A₂	0.9563
969.5	10.31	0	A₂	0.9563
948.2	10.55	4.235	B₁	0.9563
937	10.67	0	A₂	0.9563
869.5	11.5	11.07	B₁	0.9563
868.6	11.51	1.446	B₂	0.9563
865.6	11.55	0	A₂	0.9563
828.6	12.07	0.0698	A₁	0.9563
815.2	12.27	59.56	B₁	0.9563
785.8	12.73	0	A₂	0.9563
754.6	13.25	0	A₂	0.9563
734.7	13.61	74.79	B₁	0.9563
715.4	13.98	2.385	B₂	0.9563
713.7	14.01	1.395	B₁	0.9563
707	14.15	0.0614	A₁	0.9563
626.6	15.96	4.559	B₂	0.9563
592	16.89	0	A₂	0.9563
548.9	18.22	0.347	A₁	0.9563
532.5	18.78	0	A₂	0.9563
499.2	20.03	0.7794	B₂	0.9563
497.4	20.11	3.882	B₁	0.9563
439.2	22.77	1.72	B₂	0.9563
429.5	23.28	5.589	B₁	0.9563
403.8	24.77	0.4003	A₁	0.9563
393.2	25.43	0	A₂	0.9563
244.2	40.95	0.393	A₁	0.9563
239.6	41.73	0	A₂	0.9563
226.2	44.21	2.903	B₁	0.9563
99.71	100.3	0.6661	B₁	0.9563
96.26	103.9	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/chkbas scfcyc=512 guess=check geom=check freq

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