NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3567	2.804	51.3	B₂	0.9597
3468	2.883	165.7	A₁	0.9597
3102	3.224	0.028	A₁	0.9597
3102	3.224	4.317	B₂	0.9597
3091	3.235	6.35	A₁	0.9597
3091	3.235	0.0005	B₂	0.9597
3080	3.246	0.0621	A₁	0.9597
3079	3.248	0.3771	B₂	0.9597
3076	3.251	0.1181	A₁	0.9597
3071	3.257	9.121	A₁	0.9597
3070	3.257	0.492	B₂	0.9597
1660	6.025	295.5	A₁	0.9691
1596	6.267	43.26	A₁	0.9691
1574	6.354	1.596	B₂	0.9691
1561	6.407	3.161	A₁	0.9691
1549	6.458	10.54	B₂	0.9691
1515	6.603	6.818	B₂	0.9691
1497	6.681	5.481	A₁	0.9691
1460	6.85	66.59	A₁	0.9691
1451	6.89	17.83	B₂	0.9691
1434	6.972	68.87	A₁	0.9691
1404	7.122	24.41	B₂	0.9691
1359	7.36	69.9	B₂	0.9691
1357	7.367	13.42	A₁	0.9691
1341	7.455	165	B₂	0.9691
1282	7.802	0.5701	A₁	0.9691
1264	7.913	0.1468	A₁	0.9691
1252	7.989	0.7538	B₂	0.9691
1198	8.349	26.2	B₂	0.9691
1183	8.451	3.171	A₁	0.9691
1169	8.551	2.419	B₂	0.9691
1166	8.579	7.412	A₁	0.9691
1111	8.999	0.0953	A₁	0.9691
1109	9.019	4.703	B₂	0.9691
1103	9.069	5.134	B₂	0.9691
1049	9.531	0.9545	A₁	0.9794
1042	9.599	1.365	B₂	0.9794
997.6	10.02	0.2843	B₁	0.9794
996.3	10.04	0	A₂	0.9794
951.5	10.51	2.813	B₁	0.9794
948.4	10.54	0	A₂	0.9794
893.5	11.19	0.6228	B₂	0.9794
888.9	11.25	15.8	B₁	0.9794
863.2	11.58	1.565	A₁	0.9794
861.1	11.61	0	A₂	0.9794
840.9	11.89	12.17	B₁	0.9794
829.4	12.06	0.0561	B₂	0.9794
777.2	12.87	20.76	B₁	0.9794
750.8	13.32	0	A₂	0.9794
734.5	13.61	62.05	B₁	0.9794
724.5	13.8	0	A₂	0.9794
697.5	14.34	0.0061	A₁	0.9794
641.8	15.58	0.2603	A₁	0.9794
635.8	15.73	23.25	B₁	0.9794
606.4	16.49	0.6873	B₂	0.9794
556.5	17.97	1.235	B₂	0.9794
524.2	19.08	0.0109	A₁	0.9794
521.4	19.18	20.86	B₁	0.9794
517.8	19.31	0	A₂	0.9794
480.9	20.79	0	A₂	0.9794
413.2	24.2	0.1771	B₂	0.9794
406.5	24.6	162.8	B₁	0.9794
390.8	25.59	19.59	B₁	0.9794
380.2	26.31	1.004	A₁	0.9794
368.4	27.15	0	A₂	0.9794
352.3	28.39	0.074	B₂	0.9794
304.5	32.84	5.903	B₁	0.9794
241.9	41.34	0.0166	A₁	0.9794
222.2	45.01	0	A₂	0.9794
123.4	81.07	10.73	B₁	0.9794
97.2	102.9	0	A₂	0.9794
33.11	302	2.985	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