NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3124	3.201	17.8	A'	0.9597
3120	3.205	11.6	A'	0.9597
3102	3.224	31.7	A'	0.9597
3093	3.233	10.3	A'	0.9597
3085	3.242	9.96	A'	0.9597
3084	3.242	29.7	A'	0.9597
3079	3.247	0.986	A'	0.9597
3078	3.248	32.9	A'	0.9597
3075	3.252	50.3	A'	0.9597
3074	3.253	26.7	A'	0.9597
3072	3.256	33.5	A'	0.9597
3066	3.261	26.1	A'	0.9597
3066	3.261	41.6	A'	0.9597
3060	3.268	6.93	A'	0.9597
3060	3.268	5.33	A'	0.9597
3058	3.27	0.526	A'	0.9597
3051	3.278	4.24	A'	0.9597
3051	3.278	4.63	A'	0.9597
3048	3.281	1.53	A'	0.9597
3047	3.281	0.928	A'	0.9597
1626	6.151	0.114	A'	0.9691
1623	6.162	1.35	A'	0.9691
1622	6.167	0.0634	A'	0.9691
1618	6.181	0.923	A'	0.9691
1613	6.2	0.142	A'	0.9691
1606	6.228	2.51	A'	0.9691
1600	6.249	3.08	A'	0.9691
1577	6.341	0.217	A'	0.9691
1565	6.388	0.435	A'	0.9691
1565	6.39	0.532	A'	0.9691
1530	6.538	12.2	A'	0.9691
1516	6.597	13.1	A'	0.9691
1507	6.637	15.9	A'	0.9691
1495	6.687	14.4	A'	0.9691
1466	6.819	6.22	A'	0.9691
1463	6.836	9.97	A'	0.9691
1458	6.858	3.98	A'	0.9691
1445	6.92	33.9	A'	0.9691
1436	6.964	0.573	A'	0.9691
1433	6.978	5.18	A'	0.9691
1426	7.012	7.96	A'	0.9691
1423	7.026	7.18	A'	0.9691
1387	7.211	6.32	A'	0.9691
1383	7.23	7.35	A'	0.9691
1350	7.408	1.94	A'	0.9691
1342	7.451	2.6	A'	0.9691
1336	7.483	0.222	A'	0.9691
1331	7.513	0.155	A'	0.9691
1320	7.573	0.561	A'	0.9691
1312	7.622	3.17	A'	0.9691
1309	7.638	0.073	A'	0.9691
1288	7.766	0.0779	A'	0.9691
1283	7.794	1.19	A'	0.9691
1276	7.837	0.0766	A'	0.9691
1267	7.891	0.293	A'	0.9691
1246	8.025	3.94	A'	0.9691
1230	8.129	6.08	A'	0.9691
1218	8.208	1.88	A'	0.9691
1212	8.248	6.71	A'	0.9691
1207	8.282	0.28	A'	0.9691
1200	8.334	4.91	A'	0.9691
1198	8.345	2.83	A'	0.9691
1191	8.398	2.34	A'	0.9691
1170	8.547	1.31	A'	0.9691
1162	8.607	1.2	A'	0.9691
1162	8.609	0.158	A'	0.9691
1149	8.706	0.336	A'	0.9691
1148	8.708	0.243	A'	0.9691
1117	8.956	0.0831	A'	0.9691
1104	9.058	0.397	A'	0.9691
1102	9.074	0.995	A'	0.9691
1071	9.337	3.7	A'	0.9794
1054	9.491	2.72	A'	0.9794
1050	9.523	4.12	A'	0.9794
1048	9.542	1.58	A'	0.9794
1023	9.773	2.12	A'	0.9794
999.3	10.01	0.58	A'	0.9794
965	10.36	0.0533	A"	0.9794
964.9	10.36	0.0071	A"	0.9794
954.8	10.47	0.0079	A"	0.9794
951.7	10.51	0.0001	A"	0.9794
951.5	10.51	0.001	A"	0.9794
935	10.7	1.18	A'	0.9794
924.6	10.82	7.36	A"	0.9794
924.2	10.82	0.148	A"	0.9794
914.7	10.93	1.48	A"	0.9794
895.5	11.17	1.51	A'	0.9794
875.7	11.42	14.5	A"	0.9794
873.1	11.45	4.37	A'	0.9794
871.9	11.47	23.2	A"	0.9794
865.2	11.56	1.25	A'	0.9794
861	11.61	1.93	A"	0.9794
860.1	11.63	1.87	A"	0.9794
851.8	11.74	1.35	A"	0.9794
836.4	11.96	46	A"	0.9794
824.6	12.13	4.36	A"	0.9794
804.6	12.43	19.4	A"	0.9794
798.8	12.52	4.08	A"	0.9794
781.6	12.79	0.751	A"	0.9794
776.4	12.88	0.0034	A"	0.9794
769.3	13	0.582	A'	0.9794
760.1	13.16	4.27	A'	0.9794
757.3	13.21	25.5	A"	0.9794
755.6	13.23	39.2	A"	0.9794
743.4	13.45	0.0099	A"	0.9794
740.6	13.5	1.28	A'	0.9794
738.5	13.54	25.5	A"	0.9794
728.7	13.72	0.163	A'	0.9794
714.4	14	1.74	A"	0.9794
713.4	14.02	0.456	A'	0.9794
703.3	14.22	2.85	A"	0.9794
701.1	14.26	0.987	A'	0.9794
676.1	14.79	4.97	A"	0.9794
652.6	15.32	2.09	A"	0.9794
645.8	15.49	7.43	A'	0.9794
628.9	15.9	0.892	A'	0.9794
619.4	16.14	3.74	A'	0.9794
583.7	17.13	2.45	A'	0.9794
576	17.36	2.61	A'	0.9794
566.1	17.66	0.0158	A"	0.9794
550.8	18.16	3.54	A"	0.9794
541.8	18.46	1.09	A"	0.9794
531.1	18.83	1.18	A'	0.9794
529.1	18.9	0.0032	A"	0.9794
521.5	19.18	0.518	A"	0.9794
516.3	19.37	0.261	A'	0.9794
493.5	20.26	2.45	A'	0.9794
481.6	20.76	5.22	A'	0.9794
463.7	21.56	1.74	A"	0.9794
458.8	21.8	3.33	A'	0.9794
437.1	22.88	4.66	A"	0.9794
427.4	23.39	3.34	A"	0.9794
423	23.64	0.671	A'	0.9794
414.2	24.14	0.0002	A"	0.9794
403.2	24.8	0.0546	A"	0.9794
398.9	25.07	2.58	A'	0.9794
347.6	28.76	0.0082	A"	0.9794
344.2	29.06	0.131	A'	0.9794
322.2	31.04	0.213	A"	0.9794
286.3	34.93	0.0894	A'	0.9794
260.3	38.42	2.32	A"	0.9794
248.2	40.29	0.172	A"	0.9794
218.6	45.74	0.0126	A"	0.9794
208.9	47.87	0.232	A'	0.9794
207.4	48.22	0.0222	A'	0.9794
178.6	56.01	0.063	A"	0.9794
142.8	70.01	0.605	A"	0.9794
132.9	75.24	0.084	A'	0.9794
119.4	83.75	0.179	A"	0.9794
110.7	90.37	0.085	A"	0.9794
77.96	128.3	0.0004	A"	0.9794
69.01	144.9	0.0407	A'	0.9794
51.36	194.7	0.0561	A"	0.9794
46.15	216.7	0.418	A"	0.9794
16.14	619.4	0.0046	A"	0.9794
14.72	679.4	0.0056	A"	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