NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.209	3.085	A₁	0.9597
3115	3.21	4.888	B₂	0.9597
3098	3.228	2.259	A₁	0.9597
3098	3.228	39.4	B₂	0.9597
3088	3.239	6.354	A₁	0.9597
3087	3.239	12.45	B₂	0.9597
3084	3.242	2.091	A₁	0.9597
3084	3.242	3.092	B₂	0.9597
3077	3.25	0.0921	A₁	0.9597
3077	3.25	0.7165	B₂	0.9597
3074	3.253	0.7677	A₁	0.9597
3073	3.254	0.0073	B₂	0.9597
3068	3.259	1.73	A₁	0.9597
1605	6.229	8.914	A₁	0.9691
1597	6.263	406.7	B₂	0.9691
1572	6.361	140.9	A₁	0.9691
1555	6.433	179.2	B₂	0.9691
1532	6.527	18.72	A₁	0.9691
1514	6.607	170.7	B₂	0.9691
1513	6.611	23.4	A₁	0.9691
1479	6.761	12.94	B₂	0.9691
1471	6.798	31.77	A₁	0.9691
1431	6.987	0.1543	A₁	0.9691
1430	6.994	43.35	B₂	0.9691
1426	7.014	5.109	B₂	0.9691
1413	7.077	3.225	A₁	0.9691
1397	7.16	0.0045	B₂	0.9691
1389	7.198	3.965	A₁	0.9691
1376	7.267	70.48	B₂	0.9691
1358	7.363	13.92	B₂	0.9691
1354	7.384	21.77	A₁	0.9691
1296	7.714	0.2124	A₁	0.9691
1283	7.794	236	B₂	0.9691
1266	7.901	2.667	A₁	0.9691
1250	8.003	244.1	B₂	0.9691
1233	8.112	8.219	A₁	0.9691
1223	8.179	853.2	B₂	0.9691
1208	8.275	643.3	B₂	0.9691
1206	8.291	1.061	A₁	0.9691
1166	8.58	0.4587	A₁	0.9691
1163	8.597	75.68	B₂	0.9691
1147	8.715	1.372	B₂	0.9691
1143	8.751	0.9151	A₁	0.9691
1106	9.045	0.5267	A₁	0.9691
1106	9.045	18.93	B₂	0.9691
1036	9.649	121.9	B₂	0.9794
1033	9.678	0.0003	A₁	0.9794
1003	9.97	6.929	A₁	0.9794
1003	9.972	1054	B₂	0.9794
1000	9.996	0.3329	B₁	0.9794
999.5	10.01	0	A₂	0.9794
977.8	10.23	1.416	B₁	0.9794
975.5	10.25	0	A₂	0.9794
964.8	10.36	2.924	B₁	0.9794
961.1	10.4	0	A₂	0.9794
924.6	10.82	35.66	B₁	0.9794
900.8	11.1	3873	B₂	0.9794
886.3	11.28	0	A₂	0.9794
886.2	11.28	0.0348	B₁	0.9794
871.3	11.48	2383	B₂	0.9794
857.3	11.67	2.588	A₁	0.9794
835.7	11.97	0	A₂	0.9794
819.2	12.21	60.67	B₁	0.9794
799.8	12.5	2.101	B₁	0.9794
784.8	12.74	0	A₂	0.9794
770.7	12.97	0.3287	A₁	0.9794
759.7	13.16	0	A₂	0.9794
758.8	13.18	39.71	B₁	0.9794
757.2	13.21	12.09	B₂	0.9794
720.8	13.87	26.2	B₁	0.9794
697.8	14.33	0.6392	A₁	0.9794
683.7	14.63	481.6	B₂	0.9794
663.9	15.06	0	A₂	0.9794
643.7	15.53	4.221	A₁	0.9794
584.4	17.11	36.43	B₂	0.9794
558.1	17.92	0.3154	A₁	0.9794
544.6	18.36	0	A₂	0.9794
530.5	18.85	3.891	B₁	0.9794
517.7	19.31	0.7716	A₁	0.9794
517.5	19.32	82.04	B₂	0.9794
506.5	19.74	1.573	B₁	0.9794
492	20.32	0	A₂	0.9794
476.7	20.98	395.4	B₂	0.9794
430.4	23.23	4.577	B₁	0.9794
406.9	24.58	0.0941	B₁	0.9794
406.3	24.61	0	A₂	0.9794
402.7	24.83	0.1053	A₁	0.9794
313.7	31.88	1083	B₂	0.9794
306	32.68	0.6098	A₁	0.9794
293.6	34.06	0	A₂	0.9794
289.7	34.52	0.0933	B₁	0.9794
205.1	48.76	0	A₂	0.9794
186.8	53.54	1.169	B₁	0.9794
140	71.43	6.412	B₁	0.9794
110.1	90.8	0	A₂	0.9794
109.7	91.17	0.0487	A₁	0.9794
56.11	178.2	1.717	B₁	0.9794
51.58	193.9	2460	B₂	0.9794
46.42	215.4	0	A₂	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