NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3053	3.275	15.36	A	0.9597
2974	3.363	49.27	A	0.9597
2974	3.363	9.199	B	0.9597
2960	3.378	38.72	A	0.9597
2960	3.378	70.7	B	0.9597
2959	3.379	0.0506	A	0.9597
2959	3.379	100.5	B	0.9597
2958	3.38	13.97	A	0.9597
2958	3.38	17.31	B	0.9597
2955	3.384	91.07	A	0.9597
2954	3.385	13.92	B	0.9597
2953	3.386	12.54	A	0.9597
2953	3.386	38.78	B	0.9597
2897	3.452	14.88	A	0.9597
2897	3.452	32.3	B	0.9597
2877	3.476	70.51	B	0.9597
2877	3.476	3.881	A	0.9597
2875	3.478	19.24	A	0.9597
2875	3.479	39.12	B	0.9597
2868	3.487	2.442	A	0.9597
2868	3.487	79.06	B	0.9597
2866	3.489	2.304	A	0.9597
2866	3.489	120.3	B	0.9597
2857	3.5	9.981	A	0.9597
2857	3.5	16.01	B	0.9597
2857	3.5	129.5	A	0.9597
2857	3.501	49.94	B	0.9597
2851	3.507	3.884	A	0.9597
2851	3.507	51.29	B	0.9597
2831	3.532	21.49	A	0.9597
2831	3.533	66.79	B	0.9597
2825	3.54	98.91	A	0.9597
2824	3.541	11.83	B	0.9597
2810	3.558	20.9	A	0.9597
2810	3.558	114.3	B	0.9597
1654	6.047	9.945	A	0.9691
1641	6.095	14.68	B	0.9691
1622	6.166	321.5	A	0.9691
1609	6.214	22.69	A	0.9691
1603	6.237	464.2	B	0.9691
1596	6.264	22.83	B	0.9691
1581	6.326	207.3	B	0.9691
1578	6.339	85.52	A	0.9691
1569	6.372	24.93	A	0.9691
1563	6.399	0.4442	B	0.9691
1555	6.432	0.3542	A	0.9691
1543	6.479	70.78	A	0.9691
1538	6.501	2.465	B	0.9691
1513	6.611	2.303	B	0.9691
1486	6.731	308.8	B	0.9691
1484	6.737	101.4	A	0.9691
1469	6.809	157.5	A	0.9691
1461	6.845	21.74	B	0.9691
1461	6.846	6.138	A	0.9691
1459	6.853	6.946	A	0.9691
1459	6.854	4.471	B	0.9691
1458	6.859	0.9999	A	0.9691
1458	6.86	3.457	B	0.9691
1450	6.895	2.532	A	0.9691
1450	6.897	16.21	B	0.9691
1449	6.901	0.4627	A	0.9691
1449	6.902	3.341	B	0.9691
1447	6.909	27	B	0.9691
1447	6.91	1.502	A	0.9691
1442	6.937	117.9	B	0.9691
1435	6.971	348.7	A	0.9691
1428	7.005	5.818	B	0.9691
1427	7.008	21.73	A	0.9691
1425	7.016	6.832	B	0.9691
1422	7.031	36.46	B	0.9691
1422	7.034	1.455	A	0.9691
1417	7.058	100.7	A	0.9691
1406	7.11	222.4	A	0.9691
1396	7.163	376.6	B	0.9691
1392	7.182	88.68	A	0.9691
1392	7.186	441	B	0.9691
1385	7.218	3.644	A	0.9691
1375	7.272	93.19	B	0.9691
1374	7.278	0.7016	A	0.9691
1370	7.297	152.4	B	0.9691
1367	7.314	21.63	A	0.9691
1363	7.334	0.0798	B	0.9691
1359	7.358	52.44	B	0.9691
1355	7.382	5.896	A	0.9691
1354	7.386	11.6	B	0.9691
1349	7.415	65.23	A	0.9691
1345	7.438	15.16	B	0.9691
1341	7.458	4.275	A	0.9691
1338	7.472	51.87	B	0.9691
1337	7.48	48.56	B	0.9691
1336	7.484	19.31	A	0.9691
1333	7.5	1.19	B	0.9691
1333	7.504	6.264	A	0.9691
1331	7.514	1.7	A	0.9691
1330	7.518	34.55	B	0.9691
1322	7.564	87.82	A	0.9691
1311	7.625	0.7918	B	0.9691
1305	7.663	68.25	B	0.9691
1297	7.711	90.17	B	0.9691
1292	7.741	13.23	A	0.9691
1283	7.794	2.867	A	0.9691
1249	8.007	31.63	B	0.9691
1248	8.01	29.05	A	0.9691
1246	8.028	46.29	A	0.9691
1245	8.03	70.35	B	0.9691
1242	8.054	29.57	A	0.9691
1241	8.055	1.527	B	0.9691
1234	8.104	0	A	0.9691
1231	8.124	16.29	B	0.9691
1221	8.189	2.7	A	0.9691
1214	8.237	20.53	B	0.9691
1205	8.3	4.085	A	0.9691
1203	8.31	1.157	B	0.9691
1194	8.377	0.8546	A	0.9691
1187	8.424	2.166	A	0.9691
1187	8.428	6.476	B	0.9691
1181	8.467	0.18	A	0.9691
1178	8.487	54.66	B	0.9691
1161	8.61	0.6236	B	0.9691
1158	8.638	10.21	A	0.9691
1155	8.657	0.449	A	0.9691
1150	8.693	7.017	B	0.9691
1139	8.777	1.578	A	0.9691
1134	8.822	8.335	B	0.9691
1132	8.833	0.0351	A	0.9691
1130	8.852	22.5	B	0.9691
1129	8.859	0.214	A	0.9691
1125	8.888	2.062	B	0.9691
1123	8.907	1.114	B	0.9691
1119	8.933	1.366	A	0.9691
1112	8.991	7.182	B	0.9691
1109	9.014	8.652	A	0.9691
1103	9.07	20.29	A	0.9691
1102	9.074	5.242	B	0.9691
1087	9.199	0.8849	B	0.9691
1082	9.243	8.075	B	0.9794
1075	9.304	6.787	A	0.9794
1067	9.369	6.404	A	0.9794
1042	9.593	25.56	B	0.9794
1035	9.665	0.13	A	0.9794
1032	9.69	3.359	B	0.9794
1030	9.705	2.861	A	0.9794
1023	9.779	0.2745	B	0.9794
1021	9.798	1.821	A	0.9794
1013	9.867	7.42	B	0.9794
1010	9.902	3.103	B	0.9794
999.1	10.01	43.06	B	0.9794
995.2	10.05	40.03	A	0.9794
992.9	10.07	5.079	A	0.9794
984.2	10.16	0.0048	A	0.9794
974.3	10.26	3	B	0.9794
972.1	10.29	1.266	B	0.9794
971.2	10.3	12.47	A	0.9794
952	10.5	1.972	A	0.9794
933.2	10.72	28.32	B	0.9794
932	10.73	30.33	A	0.9794
912.2	10.96	0.9456	B	0.9794
907.3	11.02	0.0732	B	0.9794
903.8	11.06	2.207	A	0.9794
902.6	11.08	0.8403	A	0.9794
889	11.25	3.306	B	0.9794
885.7	11.29	0.6533	A	0.9794
885.3	11.3	7.174	B	0.9794
867.5	11.53	1.329	B	0.9794
867.2	11.53	1.741	A	0.9794
843.3	11.86	3.402	A	0.9794
838.7	11.92	28.28	B	0.9794
833.7	11.99	5.025	B	0.9794
822.5	12.16	15.86	A	0.9794
820.4	12.19	17.49	B	0.9794
787.7	12.7	11.16	A	0.9794
785.9	12.73	6.18	B	0.9794
776.1	12.88	1.156	B	0.9794
769.9	12.99	0.8923	B	0.9794
757.5	13.2	1.387	A	0.9794
755.3	13.24	14.5	A	0.9794
752.4	13.29	0.1534	B	0.9794
732.3	13.66	0.101	B	0.9794
721.3	13.86	0.7291	A	0.9794
712.1	14.04	8.918	B	0.9794
708.8	14.11	0.8566	A	0.9794
702.2	14.24	6.709	A	0.9794
697.5	14.34	0.0159	B	0.9794
693.1	14.43	0.5959	A	0.9794
692.9	14.43	0.5735	B	0.9794
675	14.82	2.382	A	0.9794
669.3	14.94	4.469	B	0.9794
664.6	15.05	4.946	B	0.9794
638.7	15.66	1.195	A	0.9794
635.9	15.73	0.9729	B	0.9794
627	15.95	0.2797	B	0.9794
624.3	16.02	2.494	A	0.9794
619.4	16.14	2.073	B	0.9794
609.7	16.4	1.642	A	0.9794
593.7	16.84	25.06	B	0.9794
593.1	16.86	18.71	A	0.9794
590	16.95	1.609	A	0.9794
576.5	17.35	2.439	A	0.9794
573.7	17.43	4.001	B	0.9794
560.9	17.83	0.1113	A	0.9794
553.5	18.07	0.9397	B	0.9794
550.7	18.16	4.72	B	0.9794
550.6	18.16	0.5883	A	0.9794
549	18.22	0.5383	B	0.9794
548.1	18.25	0.0003	A	0.9794
529.8	18.88	0.2346	B	0.9794
518.2	19.3	2.724	A	0.9794
514.4	19.44	0.5413	B	0.9794
502.3	19.91	2.654	B	0.9794
492.2	20.32	1.315	B	0.9794
484.5	20.64	0.949	A	0.9794
482.6	20.72	10.95	B	0.9794
480.6	20.81	0.1115	A	0.9794
460.1	21.74	0.7842	A	0.9794
459.5	21.76	0.1249	B	0.9794
449.6	22.24	1.78	B	0.9794
448.8	22.28	0.9603	A	0.9794
444.7	22.49	6.414	B	0.9794
420.6	23.77	2.559	B	0.9794
410	24.39	6.472	B	0.9794
409.3	24.43	0.6841	A	0.9794
407	24.57	2.189	A	0.9794
392.3	25.49	0.2416	A	0.9794
377.4	26.5	1.21	B	0.9794
373.4	26.78	0.0707	A	0.9794
359.5	27.82	3.198	A	0.9794
357.2	28	0.249	B	0.9794
337.3	29.65	0.0025	B	0.9794
335.3	29.83	0.0049	A	0.9794
333.7	29.96	0.1297	A	0.9794
329.1	30.39	0.077	B	0.9794
325	30.77	1.124	A	0.9794
321.7	31.08	0.2773	B	0.9794
311.2	32.13	0.5953	A	0.9794
305.3	32.76	3.365	B	0.9794
262.7	38.06	0.6036	A	0.9794
259.1	38.6	0.4787	B	0.9794
250.5	39.92	2.009	B	0.9794
245.6	40.72	1.317	A	0.9794
242.4	41.26	0.0288	B	0.9794
240.3	41.62	0.6445	A	0.9794
223.4	44.77	5.222	B	0.9794
211.3	47.33	0.2921	A	0.9794
202.4	49.42	0.1245	B	0.9794
187.2	53.43	1.942	A	0.9794
186.7	53.56	2.536	B	0.9794
179.6	55.67	0.1643	B	0.9794
176.4	56.68	0.1104	A	0.9794
162	61.73	1.166	A	0.9794
156.3	63.97	2.091	B	0.9794
135.9	73.61	0.8788	B	0.9794
131.7	75.93	0.9199	A	0.9794
121.8	82.07	0.3175	B	0.9794
118.7	84.27	0.0333	A	0.9794
95.89	104.3	0.064	A	0.9794
95.59	104.6	0.5418	B	0.9794
61.51	162.6	0.8385	B	0.9794
59.55	167.9	4.333	B	0.9794
55.81	179.2	0.0037	A	0.9794
32.98	303.2	0.0001	A	0.9794
23.09	433.2	0.0419	B	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