NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3110	3.216	8.024	A₁	0.9597
3105	3.22	8.326	B₂	0.9597
3105	3.22	3.587	A₁	0.9597
3100	3.225	2.102	B₂	0.9597
3092	3.234	8.242	A₁	0.9597
3092	3.234	0.0029	B₂	0.9597
3088	3.239	2.418	A₁	0.9597
3087	3.239	0.0001	B₂	0.9597
3086	3.241	0.0002	A₁	0.9597
3084	3.242	1.318	B₂	0.9597
3079	3.248	0.0346	A₁	0.9597
3078	3.249	0.625	B₂	0.9597
1610	6.21	0.1274	A₁	0.9691
1582	6.32	647.5	A₁	0.9691
1549	6.455	116.4	B₂	0.9691
1540	6.495	76.48	A₁	0.9691
1529	6.541	0.882	B₂	0.9691
1509	6.627	26.45	A₁	0.9691
1496	6.685	34.68	B₂	0.9691
1478	6.765	49.1	A₁	0.9691
1469	6.805	17.2	B₂	0.9691
1451	6.894	36.05	A₁	0.9691
1431	6.987	5.272	B₂	0.9691
1418	7.051	49.97	A₁	0.9691
1407	7.11	36.88	B₂	0.9691
1386	7.217	315.3	A₁	0.9691
1355	7.38	419.5	A₁	0.9691
1348	7.419	3.185	B₂	0.9691
1338	7.473	259.9	A₁	0.9691
1329	7.524	23.82	B₂	0.9691
1289	7.757	140.9	A₁	0.9691
1262	7.922	22.04	B₂	0.9691
1250	8.003	40.66	B₂	0.9691
1223	8.174	63.92	B₂	0.9691
1219	8.205	196.1	A₁	0.9691
1194	8.379	87.5	A₁	0.9691
1179	8.481	10.46	B₂	0.9691
1175	8.51	56.58	A₁	0.9691
1122	8.913	137.8	B₂	0.9691
1091	9.17	3.876	B₂	0.9691
1080	9.261	1.301	A₁	0.9691
1073	9.319	31.65	B₂	0.9794
1064	9.4	18.06	A₁	0.9794
1037	9.647	92.33	A₁	0.9794
1017	9.833	0	A₂	0.9794
1013	9.869	0.0349	B₁	0.9794
1004	9.963	0	A₂	0.9794
999.8	10	91.34	B₂	0.9794
985.7	10.14	4.162	B₁	0.9794
967.8	10.33	1.297	B₁	0.9794
954.1	10.48	0	A₂	0.9794
940.7	10.63	0	A₂	0.9794
939.2	10.65	10.92	B₁	0.9794
926.6	10.79	6.743	B₂	0.9794
925.3	10.81	11.78	A₁	0.9794
883.1	11.32	0	A₂	0.9794
855.6	11.69	20.41	B₂	0.9794
827.7	12.08	56.41	B₁	0.9794
797.6	12.54	3.297	A₁	0.9794
794.3	12.59	0	A₂	0.9794
761.9	13.13	0.7172	A₁	0.9794
760.3	13.15	25.8	B₁	0.9794
740.8	13.5	46.66	B₁	0.9794
731.1	13.68	0	A₂	0.9794
706	14.16	0	A₂	0.9794
664.5	15.05	16.25	B₂	0.9794
660.3	15.14	13.58	A₁	0.9794
588.7	16.99	2.178	B₁	0.9794
587	17.04	18.94	A₁	0.9794
586.8	17.04	0	A₂	0.9794
573.2	17.44	4.157	B₂	0.9794
542.6	18.43	3.257	A₁	0.9794
521.3	19.18	5.848	B₂	0.9794
490.9	20.37	0	A₂	0.9794
446.3	22.41	1.986	A₁	0.9794
434.3	23.02	1.411	B₁	0.9794
426.8	23.43	15.49	B₂	0.9794
420.9	23.76	20.6	B₁	0.9794
417.1	23.97	0	A₂	0.9794
395.5	25.28	0.0076	B₁	0.9794
301.3	33.18	4.738	B₂	0.9794
292.5	34.18	2.356	B₁	0.9794
283.5	35.27	1.221	A₁	0.9794
268.8	37.21	0	A₂	0.9794
203.4	49.17	0	A₂	0.9794
163.8	61.04	4.803	B₁	0.9794
147.1	67.96	0.5172	B₁	0.9794
128.3	77.96	4.092	B₂	0.9794
80.34	124.5	0	A₂	0.9794
57.65	173.5	3.598	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