NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3106	3.22	1.202	A₁	0.9595
3105	3.22	2.762	B₂	0.9595
3088	3.238	0.6114	A₁	0.9595
3087	3.239	0.1972	B₂	0.9595
3084	3.242	1.516	A₁	0.9595
3082	3.245	1.239	A₁	0.9595
3081	3.246	3.665	B₂	0.9595
3076	3.251	262.6	B₂	0.9595
2846	3.514	13.73	B₁	0.9595
2841	3.52	49.89	A₁	0.9595
1524	6.564	40.89	B₂	0.9523
1520	6.58	69.28	A₁	0.9523
1512	6.613	43.58	A₁	0.9523
1490	6.709	5.312	A₁	0.9523
1480	6.759	0.1676	B₂	0.9523
1431	6.99	94.14	B₂	0.9523
1418	7.053	8.198	B₂	0.9523
1412	7.083	0.0309	A₁	0.9523
1365	7.326	1.012	A₁	0.9523
1334	7.497	15.48	B₂	0.9523
1318	7.59	6.74	A₁	0.9523
1309	7.639	337.6	B₂	0.9523
1304	7.667	187.7	A₁	0.9523
1238	8.08	18.09	B₂	0.9523
1232	8.118	3.682	A₁	0.9523
1193	8.383	4.795	A₁	0.9523
1187	8.426	16.3	B₂	0.9523
1161	8.613	162.9	B₂	0.9523
1111	8.999	0	A₂	0.9523
1109	9.018	85.43	B₂	0.9523
1101	9.085	8.019	A₁	0.9523
1065	9.389	12.42	A₁	0.9523
1027	9.741	163	B₂	0.9563
1010	9.898	1023	B₂	0.9563
1001	9.995	0.0812	B₁	0.9563
995.3	10.05	0	A₂	0.9563
938.6	10.65	13.33	B₁	0.9563
937.1	10.67	12.64	A₁	0.9563
905.9	11.04	12.73	B₁	0.9563
887.5	11.27	0	A₂	0.9563
814.9	12.27	8.856	B₁	0.9563
814.5	12.28	0	A₂	0.9563
809.9	12.35	28.43	B₂	0.9563
799.9	12.5	0.1473	A₁	0.9563
762.2	13.12	106.5	B₁	0.9563
753.6	13.27	0.7022	A₁	0.9563
747.5	13.38	0	A₂	0.9563
682.2	14.66	0.1973	B₁	0.9563
603	16.59	0	A₂	0.9563
591.9	16.89	1.104	A₁	0.9563
528.5	18.92	301.9	B₂	0.9563
527.6	18.96	6.112	B₁	0.9563
469.8	21.28	2.936	B₁	0.9563
463.6	21.57	2.433	B₂	0.9563
463.1	21.59	3.24	A₁	0.9563
443.7	22.54	0	A₂	0.9563
418.1	23.92	0.0009	A₁	0.9563
343	29.15	809.6	B₂	0.9563
264.8	37.77	3.042	B₁	0.9563
258.6	38.67	0	A₂	0.9563
200.1	49.98	16.89	B₁	0.9563
147.3	67.89	0	A₂	0.9563
132.4	75.51	4.514	B₁	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:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS