NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3082	3.244	39.42	A₁	0.9595
3073	3.254	2.147	A₁	0.9595
3073	3.254	75.08	B₂	0.9595
3063	3.265	11.22	B₂	0.9595
3057	3.271	20.59	A₁	0.9595
3055	3.273	0.6851	A₁	0.9595
3053	3.276	4.119	B₂	0.9595
3052	3.277	0.4075	A₁	0.9595
3050	3.279	26.94	B₂	0.9595
1607	6.222	4.295	A₁	0.9523
1579	6.332	11.35	B₂	0.9523
1566	6.387	3.883	A₁	0.9523
1552	6.444	5.176	B₂	0.9523
1517	6.594	3.561	A₁	0.9523
1481	6.753	0.1053	B₂	0.9523
1432	6.982	2.54	B₂	0.9523
1431	6.99	6.118	A₁	0.9523
1421	7.036	14.76	A₁	0.9523
1417	7.059	3.838	B₂	0.9523
1387	7.209	0.5231	A₁	0.9523
1374	7.278	6.762	B₂	0.9523
1340	7.461	4.325	B₂	0.9523
1319	7.584	2.513	A₁	0.9523
1272	7.865	4.061	B₂	0.9523
1253	7.979	1.979	B₂	0.9523
1252	7.989	4.239	A₁	0.9523
1238	8.075	0.9148	A₁	0.9523
1203	8.309	4.602	B₂	0.9523
1181	8.469	6.22	B₂	0.9523
1148	8.707	1.866	B₂	0.9523
1142	8.754	0.3184	A₁	0.9523
1117	8.951	7.711	A₁	0.9523
1107	9.03	0.541	B₂	0.9523
1071	9.334	3.483	A₁	0.9523
1006	9.944	2.536	A₁	0.9563
985.5	10.15	0.4096	B₁	0.9563
977.2	10.23	0	A₂	0.9563
972.3	10.28	1.036	B₁	0.9563
966.8	10.34	2.253	B₂	0.9563
933.7	10.71	0	A₂	0.9563
903.3	11.07	41.4	B₁	0.9563
902.5	11.08	0	A₂	0.9563
838.1	11.93	51.1	B₁	0.9563
818.4	12.22	4.912	A₁	0.9563
807.3	12.39	0	A₂	0.9563
805.6	12.41	11.46	B₁	0.9563
796.4	12.56	7.802	A₁	0.9563
756	13.23	2.151	B₁	0.9563
747.5	13.38	1.082	B₂	0.9563
715.5	13.98	36.37	B₁	0.9563
679.8	14.71	0	A₂	0.9563
677.3	14.76	2.037	A₁	0.9563
601.1	16.64	2.232	B₁	0.9563
577.9	17.3	0.0005	A₁	0.9563
564	17.73	0.5336	B₂	0.9563
518.7	19.28	0	A₂	0.9563
505.4	19.79	0.3935	B₁	0.9563
500.8	19.97	0.0243	B₂	0.9563
500.6	19.97	0.0975	B₁	0.9563
495.9	20.17	0.8165	A₁	0.9563
459	21.78	0.331	B₂	0.9563
401.3	24.92	0.5025	A₁	0.9563
384.2	26.03	0	A₂	0.9563
350.5	28.53	0.0926	B₂	0.9563
259.7	38.51	2.615	B₁	0.9563
244.5	40.91	0	A₂	0.9563
208.6	47.94	4.802	B₁	0.9563
153.8	65.04	0	A₂	0.9563
99.27	100.7	0.186	B₁	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