NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.192	0	A	0.9597
3132	3.193	0.469	B	0.9597
3121	3.204	0	A	0.9597
3121	3.204	0.2965	B	0.9597
3110	3.216	0	A	0.9597
3110	3.216	0.9241	B	0.9597
3109	3.217	0.0054	B	0.9597
3108	3.217	0	A	0.9597
3105	3.22	0	A	0.9597
3105	3.22	1.041	B	0.9597
3097	3.229	0	A	0.9597
3097	3.229	2.363	B	0.9597
3090	3.236	0	A	0.9597
3090	3.236	2.446	B	0.9597
3084	3.243	0	A	0.9597
3084	3.243	1.008	B	0.9597
1614	6.196	0	A	0.9691
1603	6.24	922.7	B	0.9691
1588	6.298	0	A	0.9691
1585	6.308	56.17	B	0.9691
1556	6.428	0	A	0.9691
1549	6.457	769.7	B	0.9691
1547	6.464	0	A	0.9691
1526	6.551	84.57	B	0.9691
1523	6.567	0	A	0.9691
1508	6.629	138.5	B	0.9691
1495	6.691	0	A	0.9691
1479	6.76	0	A	0.9691
1471	6.797	81.38	B	0.9691
1456	6.87	45.46	B	0.9691
1442	6.933	0	A	0.9691
1429	6.998	9.19	B	0.9691
1422	7.031	0	A	0.9691
1396	7.165	10.73	B	0.9691
1392	7.183	131	B	0.9691
1388	7.205	0	A	0.9691
1383	7.229	0	A	0.9691
1369	7.306	615.2	B	0.9691
1357	7.369	0	A	0.9691
1338	7.473	482.5	B	0.9691
1320	7.577	131.8	B	0.9691
1306	7.658	0	A	0.9691
1298	7.702	85.64	B	0.9691
1286	7.776	0	A	0.9691
1277	7.831	0	A	0.9691
1272	7.865	70.48	B	0.9691
1235	8.095	35.82	B	0.9691
1227	8.151	0	A	0.9691
1204	8.305	329.5	B	0.9691
1199	8.343	0	A	0.9691
1185	8.44	163.4	B	0.9691
1179	8.478	0	A	0.9691
1175	8.512	71.2	B	0.9691
1153	8.672	0	A	0.9691
1136	8.801	0	A	0.9691
1136	8.804	9.275	B	0.9691
1100	9.094	0	A	0.9691
1087	9.199	38.55	B	0.9691
1061	9.424	27.29	B	0.9794
1058	9.453	0	A	0.9794
1036	9.65	0	A	0.9794
1033	9.678	17.68	B	0.9794
1014	9.859	0	B	0.9794
1014	9.86	0.9911	A	0.9794
996	10.04	0	B	0.9794
995.8	10.04	0.0547	A	0.9794
978.2	10.22	0	B	0.9794
976.7	10.24	3.412	A	0.9794
940.1	10.64	0	A	0.9794
939.9	10.64	68.49	B	0.9794
932.7	10.72	0	B	0.9794
932.2	10.73	2.664	A	0.9794
917.6	10.9	0	B	0.9794
914.9	10.93	18.57	A	0.9794
887.1	11.27	8.515	B	0.9794
873.3	11.45	5.433	A	0.9794
873.2	11.45	0	B	0.9794
856.1	11.68	0	A	0.9794
817.2	12.24	0	B	0.9794
805.1	12.42	51.94	A	0.9794
804.2	12.44	0.0003	A	0.9794
788.1	12.69	93.67	B	0.9794
768.9	13.01	0	B	0.9794
768.3	13.02	87.86	A	0.9794
743.2	13.46	16.05	A	0.9794
737.7	13.56	0	B	0.9794
734.2	13.62	0	B	0.9794
712.5	14.04	0.4769	A	0.9794
710.9	14.07	0	A	0.9794
710	14.08	15.7	B	0.9794
653.1	15.31	21.18	A	0.9794
645.8	15.48	26.14	B	0.9794
627	15.95	0	A	0.9794
614.3	16.28	0	B	0.9794
598.6	16.71	9.988	B	0.9794
588.7	16.99	49.82	B	0.9794
568	17.6	0	B	0.9794
567.3	17.63	0	A	0.9794
547.7	18.26	0	A	0.9794
535.8	18.66	2.775	A	0.9794
507	19.72	0	A	0.9794
473.1	21.14	0.475	A	0.9794
467.4	21.39	0	B	0.9794
457.3	21.87	3.807	A	0.9794
451.9	22.13	0.1527	B	0.9794
446.6	22.39	0	A	0.9794
443.8	22.53	0	B	0.9794
416.4	24.01	2.031	A	0.9794
412.4	24.25	30.49	B	0.9794
400.4	24.97	0	B	0.9794
342.1	29.23	0	A	0.9794
320.5	31.2	0.216	B	0.9794
297.6	33.6	0	B	0.9794
270.4	36.98	6.415	A	0.9794
270.1	37.03	0.0026	A	0.9794
234.2	42.69	0.9216	A	0.9794
233	42.92	0	B	0.9794
221.4	45.16	0	A	0.9794
187.3	53.39	0	B	0.9794
138.7	72.09	4.804	B	0.9794
132.2	75.63	0.9737	A	0.9794
99.6	100.4	4.19	A	0.9794
98.79	101.2	0	B	0.9794
56.19	178	0	B	0.9794
44.14	226.6	0.2442	A	0.9794
21.29	469.8	0.2837	A	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