NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	0	A_G	0.9597
3108	3.217	17	B_U	0.9597
3096	3.23	0	A_G	0.9597
3096	3.23	5.21	B_U	0.9597
3086	3.24	0	A_G	0.9597
3086	3.24	2.38	B_U	0.9597
3085	3.241	4.03	B_U	0.9597
3085	3.242	0	A_G	0.9597
3083	3.244	0	A_G	0.9597
3083	3.244	0.563	B_U	0.9597
3076	3.251	2.25	B_U	0.9597
3076	3.251	0	A_G	0.9597
1614	6.196	0	A_G	0.9691
1579	6.335	482	B_U	0.9691
1566	6.386	161	B_U	0.9691
1563	6.397	0	A_G	0.9691
1553	6.438	0	A_G	0.9691
1526	6.551	0	A_G	0.9691
1517	6.593	39.6	B_U	0.9691
1498	6.674	67.8	B_U	0.9691
1477	6.771	70.7	B_U	0.9691
1467	6.817	0	A_G	0.9691
1446	6.917	105	B_U	0.9691
1438	6.956	0	A_G	0.9691
1419	7.047	57.8	B_U	0.9691
1418	7.051	0	A_G	0.9691
1401	7.137	0	A_G	0.9691
1379	7.252	0	A_G	0.9691
1378	7.258	158	B_U	0.9691
1356	7.373	0	A_G	0.9691
1354	7.387	388	B_U	0.9691
1347	7.423	44.4	B_U	0.9691
1282	7.801	0	A_G	0.9691
1268	7.89	0	A_G	0.9691
1258	7.95	83.9	B_U	0.9691
1219	8.202	303	B_U	0.9691
1213	8.244	0	A_G	0.9691
1199	8.341	4.97	B_U	0.9691
1192	8.392	0	A_G	0.9691
1183	8.451	42.7	B_U	0.9691
1177	8.496	0	A_G	0.9691
1153	8.676	0	A_G	0.9691
1142	8.755	29.3	B_U	0.9691
1097	9.113	0	A_G	0.9691
1092	9.162	5.78	B_U	0.9691
1085	9.221	5.2	B_U	0.9794
1054	9.492	0	A_G	0.9794
1019	9.815	0	B_G	0.9794
1018	9.827	0.0907	A_U	0.9794
997.2	10.03	1.27	A_U	0.9794
994.3	10.06	0	A_G	0.9794
989.5	10.11	0	B_G	0.9794
986	10.14	0	B_G	0.9794
973.4	10.27	0.167	A_U	0.9794
966.6	10.35	46.4	B_U	0.9794
935.1	10.69	57.3	A_U	0.9794
933	10.72	0	B_G	0.9794
890	11.24	14	B_U	0.9794
852.5	11.73	0	B_G	0.9794
837.3	11.94	57.9	A_U	0.9794
812.5	12.31	0	A_G	0.9794
808.7	12.37	1.44	A_U	0.9794
800.8	12.49	0	B_G	0.9794
775.9	12.89	0	B_G	0.9794
753.1	13.28	0.0921	B_U	0.9794
742.5	13.47	49.7	B_U	0.9794
741.1	13.49	0	A_G	0.9794
739.8	13.52	17.4	A_U	0.9794
672.8	14.86	19.4	A_U	0.9794
668.7	14.95	0	B_G	0.9794
640.7	15.61	0	A_G	0.9794
616.8	16.21	0	B_G	0.9794
583.1	17.15	13.8	B_U	0.9794
552.6	18.09	4.65	B_U	0.9794
550.4	18.17	8.87	A_U	0.9794
546.1	18.31	0	A_G	0.9794
520.9	19.2	0	A_G	0.9794
513.7	19.47	4.16	A_U	0.9794
506.9	19.73	0	B_G	0.9794
488.1	20.49	5.64	B_U	0.9794
458.3	21.82	3.53	B_U	0.9794
457.7	21.85	0	B_G	0.9794
451.2	22.17	1.85	A_U	0.9794
440.1	22.72	0	A_G	0.9794
395	25.31	0	B_G	0.9794
377	26.53	0	A_G	0.9794
337	29.67	0	A_G	0.9794
306.4	32.64	2.68	A_U	0.9794
274.8	36.39	0.53	A_U	0.9794
272.5	36.7	0	B_G	0.9794
258.2	38.73	1.5	B_U	0.9794
191	52.36	0	B_G	0.9794
175.1	57.1	13	A_U	0.9794
156.9	63.75	0	B_G	0.9794
92.69	107.9	0.498	A_U	0.9794
66.58	150.2	3.13	A_U	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