NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3073	3.254	4.48	A₁	0.9597
3073	3.255	78.1	B₂	0.9597
3066	3.261	62.3	A₁	0.9597
3064	3.264	15.5	B₂	0.9597
3053	3.275	15.4	A₁	0.9597
3053	3.275	5.11	B₂	0.9597
3048	3.281	6.16	A₁	0.9597
3046	3.283	0.862	B₂	0.9597
3043	3.286	14.6	A₁	0.9597
3043	3.286	0.428	B₂	0.9597
2913	3.433	14	B₁	0.9597
2893	3.456	18.4	A₁	0.9597
1631	6.13	4.14	A₁	0.9691
1609	6.213	0.0062	B₂	0.9691
1608	6.22	0.376	A₁	0.9691
1605	6.232	8.07	B₂	0.9691
1584	6.314	1.29	A₁	0.9691
1527	6.547	4.83	B₂	0.9691
1507	6.637	0.763	B₂	0.9691
1490	6.71	7.36	A₁	0.9691
1458	6.857	0.131	A₁	0.9691
1437	6.961	1	A₁	0.9691
1437	6.961	0.419	B₂	0.9691
1421	7.037	0.596	A₁	0.9691
1400	7.145	5.95	B₂	0.9691
1386	7.214	0.191	A₁	0.9691
1386	7.217	14.4	B₂	0.9691
1346	7.427	3.44	A₁	0.9691
1342	7.45	1.74	B₂	0.9691
1285	7.785	0.0644	B₂	0.9691
1272	7.861	3.29	A₁	0.9691
1239	8.072	6.25	A₁	0.9691
1229	8.14	1.28	B₂	0.9691
1216	8.224	1.05	B₂	0.9691
1207	8.285	3.05	A₁	0.9691
1205	8.297	0	A₂	0.9691
1183	8.454	0.585	B₂	0.9691
1165	8.585	1.79	B₂	0.9691
1162	8.604	0.738	A₁	0.9691
1149	8.7	0.889	B₂	0.9691
1139	8.778	2.18	A₁	0.9691
1085	9.214	1.97	A₁	0.9691
1082	9.241	5.21	B₂	0.9691
1060	9.43	0.308	A₁	0.9794
1017	9.837	0.0193	B₂	0.9794
961.5	10.4	2.58	B₁	0.9794
954.6	10.48	0.947	B₁	0.9794
952.6	10.5	0	A₂	0.9794
944.5	10.59	0.0155	A₁	0.9794
944.3	10.59	0.0456	B₁	0.9794
939.7	10.64	0	A₂	0.9794
924.5	10.82	0.197	B₂	0.9794
890.1	11.23	0	A₂	0.9794
884.3	11.31	9.75	B₁	0.9794
841	11.89	63.6	B₁	0.9794
820.4	12.19	0	A₂	0.9794
810.5	12.34	3.05	B₁	0.9794
796.4	12.56	1.88	A₁	0.9794
776.5	12.88	9.94	B₂	0.9794
769.5	13	33.1	B₁	0.9794
761	13.14	0	A₂	0.9794
749.7	13.34	0	A₂	0.9794
744.7	13.43	0.616	B₂	0.9794
684.5	14.61	0.121	A₁	0.9794
666.3	15.01	9.11	B₁	0.9794
631.4	15.84	1.54	A₁	0.9794
599.8	16.67	1.79	B₁	0.9794
588.7	16.99	0	A₂	0.9794
566.9	17.64	0.45	B₂	0.9794
549.5	18.2	0.162	A₁	0.9794
529	18.9	0	A₂	0.9794
514.6	19.43	0.816	B₂	0.9794
508.3	19.67	2.87	B₁	0.9794
500.9	19.96	0.193	A₁	0.9794
440.8	22.68	0.681	B₁	0.9794
439.4	22.76	0	A₂	0.9794
437.6	22.85	2.14	B₂	0.9794
384.5	26.01	0.0434	A₁	0.9794
382.6	26.14	0.0076	B₂	0.9794
299.4	33.4	0.463	A₁	0.9794
283.8	35.23	0	A₂	0.9794
279.8	35.73	0.0048	B₁	0.9794
211.7	47.25	0	A₂	0.9794
184.8	54.13	7.67	B₁	0.9794
169.7	58.92	0.349	B₁	0.9794
92.39	108.2	0	A₂	0.9794
17.52	570.7	0.213	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