NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3158	3.166	17.65	A	0.9597
3156	3.169	9.812	A	0.9597
3155	3.17	9.054	A	0.9597
3127	3.198	59.79	A	0.9597
3120	3.206	30.43	A	0.9597
3118	3.207	7.206	A	0.9597
3110	3.216	3.322	A	0.9597
3106	3.22	0.1191	A	0.9597
3105	3.22	10.09	A	0.9597
3104	3.222	5.254	A	0.9597
3102	3.223	32.22	A	0.9597
3099	3.226	0.177	A	0.9597
3099	3.227	21.98	A	0.9597
3098	3.227	3.093	A	0.9597
3097	3.229	4.594	A	0.9597
3087	3.24	13.35	A	0.9597
3086	3.24	11.03	A	0.9597
3086	3.24	15.32	A	0.9597
3085	3.241	15.73	A	0.9597
3080	3.247	10.02	A	0.9597
3075	3.252	2.066	A	0.9597
3074	3.253	0.9453	A	0.9597
3074	3.253	0.3235	A	0.9597
3074	3.254	0.2729	A	0.9597
1613	6.201	0.1532	A	0.9691
1610	6.209	4.824	A	0.9691
1610	6.212	43.42	A	0.9691
1609	6.216	21.01	A	0.9691
1593	6.277	15.55	A	0.9691
1590	6.291	64.86	A	0.9691
1582	6.321	229.2	A	0.9691
1578	6.337	34.85	A	0.9691
1574	6.352	6.795	A	0.9691
1572	6.361	47.84	A	0.9691
1568	6.377	523.8	A	0.9691
1568	6.378	111.5	A	0.9691
1545	6.473	151.7	A	0.9691
1538	6.5	46.92	A	0.9691
1529	6.542	0.1789	A	0.9691
1524	6.561	101.8	A	0.9691
1517	6.591	70.43	A	0.9691
1510	6.623	6.976	A	0.9691
1491	6.707	12.28	A	0.9691
1485	6.735	5.494	A	0.9691
1485	6.736	40.13	A	0.9691
1477	6.77	58.92	A	0.9691
1474	6.783	4.807	A	0.9691
1465	6.827	16.92	A	0.9691
1461	6.844	46.75	A	0.9691
1456	6.866	244.5	A	0.9691
1454	6.877	25.5	A	0.9691
1443	6.93	48.95	A	0.9691
1437	6.958	17.86	A	0.9691
1423	7.026	31.95	A	0.9691
1412	7.083	118.5	A	0.9691
1408	7.1	10.42	A	0.9691
1398	7.154	15.32	A	0.9691
1396	7.165	9.852	A	0.9691
1387	7.209	25.84	A	0.9691
1377	7.262	173.4	A	0.9691
1371	7.296	27.68	A	0.9691
1369	7.305	77.58	A	0.9691
1364	7.333	13.39	A	0.9691
1352	7.395	84.04	A	0.9691
1349	7.41	196	A	0.9691
1346	7.431	22.67	A	0.9691
1337	7.477	68.51	A	0.9691
1334	7.495	15.49	A	0.9691
1332	7.509	80.35	A	0.9691
1321	7.568	36.87	A	0.9691
1315	7.602	113.2	A	0.9691
1314	7.608	581.8	A	0.9691
1309	7.64	38.53	A	0.9691
1296	7.713	74.64	A	0.9691
1293	7.736	63.55	A	0.9691
1286	7.776	13.59	A	0.9691
1277	7.833	34.62	A	0.9691
1271	7.867	167.3	A	0.9691
1266	7.899	13.62	A	0.9691
1261	7.928	26.4	A	0.9691
1257	7.955	22.41	A	0.9691
1250	8	95.2	A	0.9691
1237	8.087	2.516	A	0.9691
1226	8.157	47.09	A	0.9691
1214	8.235	20.97	A	0.9691
1203	8.312	63.8	A	0.9691
1198	8.351	59.38	A	0.9691
1185	8.437	1.741	A	0.9691
1181	8.465	97.99	A	0.9691
1179	8.483	56.7	A	0.9691
1175	8.509	9.532	A	0.9691
1173	8.528	89.63	A	0.9691
1154	8.668	10.49	A	0.9691
1149	8.7	530.4	A	0.9691
1139	8.782	123.4	A	0.9691
1131	8.841	6.191	A	0.9691
1129	8.857	287.3	A	0.9691
1111	9.003	48.81	A	0.9691
1104	9.059	18.59	A	0.9691
1095	9.136	10.29	A	0.9691
1087	9.195	180.4	A	0.9794
1075	9.302	7.738	A	0.9794
1074	9.312	11.93	A	0.9794
1067	9.37	0.4624	A	0.9794
1060	9.438	6.957	A	0.9794
1054	9.488	144.3	A	0.9794
1044	9.574	39.8	A	0.9794
1018	9.825	656.8	A	0.9794
1002	9.981	8.272	A	0.9794
998.6	10.01	92.92	A	0.9794
987.6	10.13	0.2256	A	0.9794
979	10.21	0.0015	A	0.9794
976.4	10.24	0.0347	A	0.9794
976.1	10.25	0.059	A	0.9794
973.6	10.27	0.0028	A	0.9794
959.7	10.42	0.1169	A	0.9794
942.8	10.61	0.0022	A	0.9794
931.6	10.73	1.779	A	0.9794
930.3	10.75	0.5309	A	0.9794
925.6	10.8	0.1574	A	0.9794
923.9	10.82	56.83	A	0.9794
917.7	10.9	0.018	A	0.9794
910.8	10.98	2.929	A	0.9794
899.9	11.11	70.77	A	0.9794
887.5	11.27	0.0159	A	0.9794
859.7	11.63	8.491	A	0.9794
859.3	11.64	0.101	A	0.9794
853.5	11.72	1.204	A	0.9794
852.8	11.73	0.806	A	0.9794
848.3	11.79	0.0656	A	0.9794
841.5	11.88	150.7	A	0.9794
826.6	12.1	0.3756	A	0.9794
820.6	12.19	13.55	A	0.9794
815.2	12.27	8.423	A	0.9794
811.4	12.32	56.87	A	0.9794
807.8	12.38	183.3	A	0.9794
795.6	12.57	10.61	A	0.9794
792.1	12.63	9.203	A	0.9794
790.5	12.65	17.8	A	0.9794
770.6	12.98	22.19	A	0.9794
759.8	13.16	8.14	A	0.9794
758.5	13.18	1.387	A	0.9794
755.1	13.24	71.93	A	0.9794
752.8	13.28	62.41	A	0.9794
749.7	13.34	15.03	A	0.9794
748.7	13.36	1.987	A	0.9794
742.9	13.46	3.837	A	0.9794
737.7	13.55	12.86	A	0.9794
727.8	13.74	1.044	A	0.9794
719.7	13.9	0.5375	A	0.9794
706.4	14.16	0.0614	A	0.9794
704	14.2	16.08	A	0.9794
693.2	14.43	0.6641	A	0.9794
687.2	14.55	1.338	A	0.9794
679.5	14.72	1.416	A	0.9794
673.4	14.85	4.633	A	0.9794
671.7	14.89	0.4273	A	0.9794
666.4	15.01	0.0776	A	0.9794
662.4	15.1	2.456	A	0.9794
658.8	15.18	67.53	A	0.9794
651.1	15.36	23.66	A	0.9794
648.2	15.43	0.8793	A	0.9794
629.8	15.88	0.1965	A	0.9794
627.3	15.94	4.175	A	0.9794
625	16	11.48	A	0.9794
617.8	16.19	26.41	A	0.9794
610.7	16.37	0.1507	A	0.9794
608.6	16.43	12.66	A	0.9794
605.8	16.51	1.341	A	0.9794
597.1	16.75	0.6473	A	0.9794
590.7	16.93	1.296	A	0.9794
572.7	17.46	0.1108	A	0.9794
567.1	17.63	1.376	A	0.9794
566.6	17.65	5.024	A	0.9794
559.7	17.87	0.4035	A	0.9794
547.6	18.26	0.2249	A	0.9794
545.3	18.34	4.96	A	0.9794
541.5	18.47	0.4157	A	0.9794
526.5	18.99	16.24	A	0.9794
523.3	19.11	0.4438	A	0.9794
520	19.23	4.697	A	0.9794
504.7	19.81	1.838	A	0.9794
488.3	20.48	4.101	A	0.9794
485.6	20.59	0.0517	A	0.9794
478.1	20.92	0.1879	A	0.9794
467.3	21.4	0.1859	A	0.9794
464.1	21.55	0.2204	A	0.9794
455.5	21.95	0.1596	A	0.9794
454.3	22.01	5.358	A	0.9794
444.1	22.52	0.7396	A	0.9794
438.9	22.78	2.694	A	0.9794
431.4	23.18	2.289	A	0.9794
420.7	23.77	4.348	A	0.9794
406.7	24.59	13.49	A	0.9794
393.8	25.39	0.2267	A	0.9794
372.5	26.84	0.0095	A	0.9794
357.8	27.95	0.2641	A	0.9794
357.1	28.01	0.5457	A	0.9794
336.2	29.74	0.0456	A	0.9794
319.9	31.26	0.3157	A	0.9794
307.6	32.51	0.9845	A	0.9794
306.9	32.59	0.4305	A	0.9794
295.8	33.81	0.0418	A	0.9794
287.1	34.83	1.673	A	0.9794
276.2	36.21	0.3531	A	0.9794
276.1	36.22	24.67	A	0.9794
245.4	40.75	0.016	A	0.9794
230.4	43.4	1.73	A	0.9794
229.2	43.63	1.825	A	0.9794
197.4	50.67	29.54	A	0.9794
196.4	50.9	5.734	A	0.9794
166.9	59.92	7.317	A	0.9794
166.4	60.11	23.89	A	0.9794
157.9	63.32	3.354	A	0.9794
145.4	68.76	0.0818	A	0.9794
137.3	72.82	0.092	A	0.9794
127.7	78.32	0.5984	A	0.9794
123.7	80.87	0.8714	A	0.9794
96.62	103.5	0.0135	A	0.9794
77.49	129	0.2103	A	0.9794
73.82	135.5	0.5845	A	0.9794
63.65	157.1	0.1795	A	0.9794
56.74	176.3	0.0124	A	0.9794
45.13	221.6	0.0204	A	0.9794
42.64	234.5	1.234	A	0.9794
24.98	400.3	0.0173	A	0.9794
7.631	1310	0.0031	A	0.9794
3.513	2847	0.004	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS