NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3103	3.222	11.2	A₁	0.9597
3103	3.223	0.739	B₂	0.9597
3077	3.25	18	A₁	0.9597
3076	3.251	67.2	B₂	0.9597
3067	3.26	60.4	A₁	0.9597
3067	3.261	32.5	B₂	0.9597
3062	3.266	8.45	A₁	0.9597
3062	3.266	10.8	B₂	0.9597
3051	3.278	0.0344	A₁	0.9597
3051	3.278	3.46	B₂	0.9597
3049	3.28	11.2	A₁	0.9597
3048	3.281	0.52	B₂	0.9597
3044	3.285	7.04	A₁	0.9597
1631	6.132	6.55	A₁	0.9691
1621	6.17	0.0056	B₂	0.9691
1613	6.198	0.323	A₁	0.9691
1608	6.218	1.79	B₂	0.9691
1591	6.286	25.2	B₂	0.9691
1564	6.394	3.77	A₁	0.9691
1543	6.483	7.92	B₂	0.9691
1510	6.621	15.8	A₁	0.9691
1480	6.756	33.5	B₂	0.9691
1475	6.781	9.61	A₁	0.9691
1450	6.898	10.2	B₂	0.9691
1440	6.946	7.99	A₁	0.9691
1423	7.027	0.83	A₁	0.9691
1417	7.057	0.0142	B₂	0.9691
1391	7.188	4.79	A₁	0.9691
1383	7.231	41.4	B₂	0.9691
1344	7.443	0.787	B₂	0.9691
1335	7.492	5.75	A₁	0.9691
1322	7.562	2.76	B₂	0.9691
1299	7.696	1.31	A₁	0.9691
1265	7.907	0.583	A₁	0.9691
1260	7.935	2.98	B₂	0.9691
1238	8.077	1.77	B₂	0.9691
1218	8.212	7.34	A₁	0.9691
1212	8.253	2.06	A₁	0.9691
1197	8.352	0.005	B₂	0.9691
1177	8.496	2.87	B₂	0.9691
1157	8.646	0.518	A₁	0.9691
1145	8.73	0.004	A₁	0.9691
1145	8.732	2.61	B₂	0.9691
1138	8.789	3.03	B₂	0.9691
1102	9.071	1.72	A₁	0.9691
1100	9.087	2.94	B₂	0.9691
1044	9.58	4.48	A₁	0.9794
1042	9.595	2.35	B₂	0.9794
1012	9.881	0.858	A₁	0.9794
992.7	10.07	13	B₂	0.9794
978.2	10.22	0.22	B₁	0.9794
975.7	10.25	0	A₂	0.9794
958.7	10.43	0.0656	B₁	0.9794
956	10.46	0	A₂	0.9794
943.1	10.6	4.34	B₁	0.9794
941.2	10.62	0	A₂	0.9794
913.6	10.95	28.8	B₁	0.9794
883.1	11.32	6.97	B₂	0.9794
877.7	11.39	0	A₂	0.9794
877.3	11.4	0.304	B₁	0.9794
861.2	11.61	0.433	A₁	0.9794
820.1	12.19	17.5	B₁	0.9794
819.9	12.2	0	A₂	0.9794
803.3	12.45	47.5	B₁	0.9794
797.8	12.53	0	A₂	0.9794
770.3	12.98	0.104	A₁	0.9794
759.9	13.16	6.54	B₂	0.9794
755.2	13.24	0	A₂	0.9794
752.1	13.3	49.2	B₁	0.9794
726.2	13.77	4.28	B₂	0.9794
721.1	13.87	10.6	B₁	0.9794
707.8	14.13	1.56	A₁	0.9794
673.6	14.84	0	A₂	0.9794
652.5	15.33	5.33	A₁	0.9794
591.7	16.9	3.29	B₂	0.9794
576.8	17.34	0	A₂	0.9794
569.8	17.55	8.03	B₁	0.9794
562.1	17.79	0.0557	A₁	0.9794
531.2	18.82	0.0029	B₂	0.9794
526.7	18.99	0.961	B₁	0.9794
518.2	19.3	0.0895	A₁	0.9794
515.1	19.41	0	A₂	0.9794
500.9	19.96	1.88	B₂	0.9794
442	22.63	3.49	B₁	0.9794
424.2	23.57	5.96	B₂	0.9794
416.4	24.01	0	A₂	0.9794
411.2	24.32	0.564	B₁	0.9794
402.3	24.86	0.73	A₁	0.9794
309.7	32.29	0	A₂	0.9794
307.7	32.5	0.824	A₁	0.9794
299.8	33.36	0.118	B₁	0.9794
233.1	42.89	1.71	B₂	0.9794
212.1	47.15	0	A₂	0.9794
193.9	51.57	0.885	B₁	0.9794
142.5	70.16	3.32	B₁	0.9794
116.3	85.98	0	A₂	0.9794
110.2	90.74	0.164	A₁	0.9794
58.54	170.8	0.764	B₁	0.9794
46.65	214.4	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq geom=check guess=check

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