NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3110	3.216	8.02	A₁	0.9597
3105	3.22	8.33	B₂	0.9597
3105	3.22	3.59	A₁	0.9597
3100	3.225	2.1	B₂	0.9597
3092	3.234	8.24	A₁	0.9597
3092	3.234	0.0029	B₂	0.9597
3088	3.239	2.42	A₁	0.9597
3087	3.239	0.0001	B₂	0.9597
3086	3.241	0.0002	A₁	0.9597
3084	3.242	1.32	B₂	0.9597
3079	3.248	0.0346	A₁	0.9597
3078	3.249	0.625	B₂	0.9597
1610	6.21	0.127	A₁	0.9691
1582	6.32	648	A₁	0.9691
1549	6.455	116	B₂	0.9691
1540	6.495	76.5	A₁	0.9691
1529	6.541	0.882	B₂	0.9691
1509	6.627	26.4	A₁	0.9691
1496	6.685	34.7	B₂	0.9691
1478	6.765	49.1	A₁	0.9691
1469	6.805	17.2	B₂	0.9691
1451	6.894	36	A₁	0.9691
1431	6.987	5.27	B₂	0.9691
1418	7.051	50	A₁	0.9691
1407	7.11	36.9	B₂	0.9691
1386	7.217	315	A₁	0.9691
1355	7.38	419	A₁	0.9691
1348	7.419	3.18	B₂	0.9691
1338	7.473	260	A₁	0.9691
1329	7.524	23.8	B₂	0.9691
1289	7.757	141	A₁	0.9691
1262	7.922	22	B₂	0.9691
1250	8.003	40.7	B₂	0.9691
1223	8.174	63.9	B₂	0.9691
1219	8.205	196	A₁	0.9691
1194	8.379	87.5	A₁	0.9691
1179	8.481	10.5	B₂	0.9691
1175	8.51	56.6	A₁	0.9691
1122	8.913	138	B₂	0.9691
1091	9.17	3.88	B₂	0.9691
1080	9.261	1.3	A₁	0.9691
1073	9.319	31.6	B₂	0.9794
1064	9.4	18.1	A₁	0.9794
1037	9.647	92.3	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	91.3	B₂	0.9794
985.7	10.14	4.16	B₁	0.9794
967.8	10.33	1.3	B₁	0.9794
954.1	10.48	0	A₂	0.9794
940.7	10.63	0	A₂	0.9794
939.2	10.65	10.9	B₁	0.9794
926.6	10.79	6.74	B₂	0.9794
925.3	10.81	11.8	A₁	0.9794
883.1	11.32	0	A₂	0.9794
855.6	11.69	20.4	B₂	0.9794
827.7	12.08	56.4	B₁	0.9794
797.6	12.54	3.3	A₁	0.9794
794.3	12.59	0	A₂	0.9794
761.9	13.13	0.717	A₁	0.9794
760.3	13.15	25.8	B₁	0.9794
740.8	13.5	46.7	B₁	0.9794
731.1	13.68	0	A₂	0.9794
706	14.16	0	A₂	0.9794
664.5	15.05	16.3	B₂	0.9794
660.3	15.14	13.6	A₁	0.9794
588.7	16.99	2.18	B₁	0.9794
587	17.04	18.9	A₁	0.9794
586.8	17.04	0	A₂	0.9794
573.2	17.44	4.16	B₂	0.9794
542.6	18.43	3.26	A₁	0.9794
521.3	19.18	5.85	B₂	0.9794
490.9	20.37	0	A₂	0.9794
446.3	22.41	1.99	A₁	0.9794
434.3	23.02	1.41	B₁	0.9794
426.8	23.43	15.5	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	4.74	B₂	0.9794
292.5	34.18	2.36	B₁	0.9794
283.5	35.27	1.22	A₁	0.9794
268.8	37.21	0	A₂	0.9794
203.4	49.17	0	A₂	0.9794
163.8	61.04	4.8	B₁	0.9794
147.1	67.96	0.517	B₁	0.9794
128.3	77.96	4.09	B₂	0.9794
80.34	124.5	0	A₂	0.9794
57.65	173.5	3.6	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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