NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3124	3.201	5.399	A₁	0.9597
3123	3.202	8.268	B₂	0.9597
3107	3.219	3.421	A₁	0.9597
3105	3.221	0.1754	B₂	0.9597
3097	3.229	0.1881	A₁	0.9597
3096	3.23	3.789	B₂	0.9597
3092	3.234	3.495	A₁	0.9597
3089	3.237	3.817	A₁	0.9597
3082	3.244	0.2946	B₂	0.9597
3080	3.247	0.0669	B₂	0.9597
3080	3.247	0.4931	A₁	0.9597
3076	3.251	0.0016	B₂	0.9597
1602	6.241	23.63	A₁	0.9691
1601	6.248	0.8338	B₂	0.9691
1557	6.423	17.46	B₂	0.9691
1550	6.45	187.2	A₁	0.9691
1546	6.469	33.72	A₁	0.9691
1516	6.595	25.01	B₂	0.9691
1499	6.67	14.53	A₁	0.9691
1497	6.682	5.46	B₂	0.9691
1482	6.748	3.154	B₂	0.9691
1446	6.916	10.09	A₁	0.9691
1433	6.977	1.295	B₂	0.9691
1432	6.986	39.04	A₁	0.9691
1403	7.129	44.11	B₂	0.9691
1399	7.146	52.91	A₁	0.9691
1353	7.389	47.57	A₁	0.9691
1346	7.43	0.9644	B₂	0.9691
1333	7.503	120	A₁	0.9691
1317	7.594	129	A₁	0.9691
1301	7.686	95.98	B₂	0.9691
1254	7.975	35.7	B₂	0.9691
1252	7.99	4.428	A₁	0.9691
1223	8.18	6.438	A₁	0.9691
1220	8.199	4.903	B₂	0.9691
1199	8.343	5.757	A₁	0.9691
1194	8.376	82.65	B₂	0.9691
1174	8.517	6.637	A₁	0.9691
1148	8.712	4.925	A₁	0.9691
1147	8.716	0.0149	B₂	0.9691
1109	9.017	6.913	B₂	0.9691
1088	9.188	1.383	A₁	0.9691
1080	9.263	6.335	B₂	0.9794
1065	9.39	0.8609	A₁	0.9794
1042	9.598	3.682	A₁	0.9794
993.2	10.07	0	A₂	0.9794
985.8	10.14	0	A₂	0.9794
981.7	10.19	31.74	B₂	0.9794
979.6	10.21	0.01	B₁	0.9794
967.6	10.33	0	A₂	0.9794
947.8	10.55	0.0083	B₁	0.9794
940.7	10.63	7.881	B₂	0.9794
920	10.87	6.122	B₁	0.9794
917.1	10.9	0	A₂	0.9794
872.6	11.46	24.12	A₁	0.9794
856.1	11.68	0	A₂	0.9794
845.1	11.83	50.7	B₁	0.9794
812.6	12.31	0	A₂	0.9794
785	12.74	0.2663	B₁	0.9794
773.9	12.92	5.232	A₁	0.9794
755.7	13.23	80.41	B₁	0.9794
755.2	13.24	22.77	B₂	0.9794
748.2	13.37	0	A₂	0.9794
738.6	13.54	0	A₂	0.9794
700.7	14.27	14.72	B₂	0.9794
679.4	14.72	16.4	B₁	0.9794
639.1	15.65	14.91	A₁	0.9794
625.4	15.99	0	A₂	0.9794
601.3	16.63	1.45	B₂	0.9794
573.8	17.43	7.371	B₁	0.9794
558.4	17.91	0.3114	B₂	0.9794
544.9	18.35	0.703	A₁	0.9794
527.9	18.94	0	A₂	0.9794
498.2	20.07	0	A₂	0.9794
497	20.12	2.343	B₂	0.9794
466.8	21.42	1.034	B₁	0.9794
449.8	22.23	1.524	A₁	0.9794
421.4	23.73	0.0057	B₁	0.9794
411.1	24.33	0	A₂	0.9794
393.2	25.43	2.159	B₂	0.9794
378.4	26.43	0.5617	A₁	0.9794
335.6	29.8	0.4313	A₁	0.9794
279.2	35.82	0	A₂	0.9794
261.3	38.26	0.543	B₁	0.9794
246.3	40.6	4.271	B₂	0.9794
214.3	46.65	2.277	B₁	0.9794
150.4	66.47	0	A₂	0.9794
124.3	80.47	5.316	B₁	0.9794
73.64	135.8	0	A₂	0.9794
54.97	181.9	0.001	B₁	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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