NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.219	4.99	A'	0.9597
3079	3.248	48.6	A'	0.9597
3079	3.248	53.7	A'	0.9597
3071	3.256	18	A'	0.9597
3068	3.259	80.2	A'	0.9597
3068	3.26	29.9	A'	0.9597
3067	3.26	12.5	A'	0.9597
3067	3.261	29.1	A'	0.9597
3066	3.261	12.5	A'	0.9597
3054	3.274	3.55	A'	0.9597
3053	3.275	4.07	A'	0.9597
3051	3.278	1.31	A'	0.9597
3050	3.279	12.4	A'	0.9597
3050	3.279	6.07	A'	0.9597
3049	3.28	6.04	A'	0.9597
3048	3.281	10.3	A'	0.9597
3045	3.284	18.9	A'	0.9597
3045	3.284	10.9	A'	0.9597
3045	3.285	0.855	A'	0.9597
3044	3.285	4.28	A'	0.9597
1637	6.109	4.77	A'	0.9691
1633	6.125	3.1	A'	0.9691
1630	6.136	1.69	A'	0.9691
1622	6.167	0.0966	A'	0.9691
1615	6.192	2.13	A'	0.9691
1604	6.234	1.5	A'	0.9691
1593	6.279	1.85	A'	0.9691
1577	6.339	0.0016	A'	0.9691
1562	6.401	0.889	A'	0.9691
1553	6.441	0.954	A'	0.9691
1534	6.521	8.1	A'	0.9691
1527	6.549	8.8	A'	0.9691
1501	6.662	30.7	A'	0.9691
1483	6.743	2.31	A'	0.9691
1470	6.801	0.268	A'	0.9691
1465	6.827	1.31	A'	0.9691
1443	6.928	13.2	A'	0.9691
1433	6.978	1.43	A'	0.9691
1432	6.981	0.222	A'	0.9691
1417	7.056	0.37	A'	0.9691
1414	7.071	3.7	A'	0.9691
1397	7.157	6.32	A'	0.9691
1393	7.179	0.421	A'	0.9691
1389	7.198	0.291	A'	0.9691
1374	7.28	3.94	A'	0.9691
1362	7.34	4.48	A'	0.9691
1350	7.405	3.15	A'	0.9691
1341	7.457	2.66	A'	0.9691
1336	7.484	2.2	A'	0.9691
1320	7.574	1.7	A'	0.9691
1294	7.727	2.21	A'	0.9691
1286	7.778	0.109	A'	0.9691
1280	7.813	0.107	A'	0.9691
1274	7.846	1.77	A'	0.9691
1268	7.889	1.66	A'	0.9691
1261	7.931	17.5	A'	0.9691
1252	7.987	0.941	A'	0.9691
1246	8.023	2.02	A'	0.9691
1224	8.169	4.32	A'	0.9691
1218	8.207	3.21	A'	0.9691
1196	8.358	0.294	A'	0.9691
1195	8.368	0.444	A'	0.9691
1183	8.452	0.751	A'	0.9691
1177	8.495	3.56	A'	0.9691
1173	8.525	2.35	A'	0.9691
1163	8.596	0.56	A'	0.9691
1150	8.693	0.937	A'	0.9691
1141	8.763	3.74	A'	0.9691
1138	8.784	0.943	A'	0.9691
1126	8.88	2.58	A'	0.9691
1119	8.934	0.447	A'	0.9691
1094	9.138	0.456	A'	0.9691
1023	9.773	2.18	A'	0.9794
1014	9.861	2.35	A'	0.9794
979.3	10.21	0.172	A'	0.9794
969.3	10.32	0.0004	A"	0.9794
968.6	10.32	0.0061	A"	0.9794
964.8	10.36	4.58	A'	0.9794
960	10.42	0.0055	A"	0.9794
956.5	10.46	0	A"	0.9794
940.5	10.63	4.02	A"	0.9794
937.4	10.67	3.72	A"	0.9794
909.6	10.99	1.55	A'	0.9794
902.9	11.08	7.28	A"	0.9794
897.8	11.14	1.01	A'	0.9794
895.9	11.16	18.4	A"	0.9794
892.6	11.2	86.4	A"	0.9794
886.3	11.28	1.72	A"	0.9794
874.8	11.43	26.4	A"	0.9794
868.2	11.52	5.48	A"	0.9794
851.2	11.75	1.34	A'	0.9794
849.1	11.78	0.17	A"	0.9794
841.7	11.88	1.19	A"	0.9794
841.3	11.89	11	A'	0.9794
837.1	11.95	0.017	A"	0.9794
833.7	12	1.05	A'	0.9794
829.4	12.06	0.838	A"	0.9794
805.8	12.41	1.56	A"	0.9794
790.8	12.64	0.203	A'	0.9794
788.8	12.68	7.47	A"	0.9794
776.2	12.88	0.589	A"	0.9794
767.8	13.02	0.326	A'	0.9794
764.1	13.09	0.494	A"	0.9794
759.9	13.16	0.0232	A"	0.9794
755.5	13.24	1.63	A'	0.9794
754.7	13.25	0.117	A"	0.9794
743.2	13.45	42.2	A"	0.9794
740.7	13.5	20.4	A"	0.9794
735.6	13.59	3.27	A'	0.9794
728.8	13.72	0.731	A"	0.9794
722	13.85	2.04	A'	0.9794
673.9	14.84	6.52	A"	0.9794
658.9	15.18	1.12	A'	0.9794
637	15.7	1.51	A'	0.9794
629.6	15.88	1.23	A'	0.9794
621.5	16.09	0.0889	A"	0.9794
621	16.1	1.78	A'	0.9794
611.5	16.35	2.99	A'	0.9794
582.6	17.16	2.9	A'	0.9794
565.8	17.67	0.25	A"	0.9794
551.6	18.13	6.66	A'	0.9794
541.8	18.46	0.0079	A"	0.9794
532.3	18.79	0.0105	A"	0.9794
527.7	18.95	0.84	A"	0.9794
523.2	19.11	7.98	A'	0.9794
503.1	19.88	0.556	A'	0.9794
486.6	20.55	0.52	A'	0.9794
472.8	21.15	8.07	A"	0.9794
471.8	21.2	3.27	A"	0.9794
466.7	21.43	6.03	A"	0.9794
447.2	22.36	0.048	A'	0.9794
423.8	23.6	0.562	A"	0.9794
413.5	24.18	2.17	A"	0.9794
410	24.39	1.26	A'	0.9794
389.1	25.7	0.266	A"	0.9794
383.6	26.07	0.0556	A'	0.9794
345.9	28.91	0.0072	A"	0.9794
324.4	30.83	0.727	A'	0.9794
317.5	31.5	0.949	A"	0.9794
288.9	34.61	0.199	A"	0.9794
278.8	35.87	2.42	A'	0.9794
276.8	36.13	0.0329	A"	0.9794
256.8	38.95	0.186	A'	0.9794
232.7	42.97	0.243	A"	0.9794
200.2	49.95	0.0691	A"	0.9794
193.7	51.64	0.579	A'	0.9794
165.9	60.28	0.217	A"	0.9794
149.5	66.89	0.396	A"	0.9794
122.9	81.34	0.245	A'	0.9794
115.3	86.72	0.0252	A"	0.9794
98.51	101.5	0.0685	A"	0.9794
64.44	155.2	0.556	A"	0.9794
52.24	191.4	0.0424	A"	0.9794
47	212.8	0.0205	A'	0.9794
31.74	315	0.153	A"	0.9794
20.77	481.4	0.0021	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