NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.175	0.3024	A	0.9597
3149	3.176	4.813	A	0.9597
3137	3.188	5.421	A	0.9597
3135	3.19	1.208	A	0.9597
3131	3.194	5.517	A	0.9597
3129	3.196	14.26	A	0.9597
3128	3.197	36.09	A	0.9597
3118	3.208	0.9175	A	0.9597
3116	3.209	0.0609	A	0.9597
3111	3.214	0.3315	A	0.9597
3110	3.215	5.971	A	0.9597
3110	3.216	1.672	A	0.9597
3109	3.217	12.13	A	0.9597
3107	3.219	1.222	A	0.9597
3103	3.222	9.414	A	0.9597
3096	3.23	1.76	A	0.9597
3096	3.23	2.958	A	0.9597
3095	3.231	1.067	A	0.9597
3095	3.231	1.368	A	0.9597
3094	3.232	0.4131	A	0.9597
3093	3.233	0.8461	A	0.9597
3086	3.24	1.736	A	0.9597
3085	3.241	0.1965	A	0.9597
3085	3.242	0.1908	A	0.9597
1600	6.251	95.15	A	0.9691
1599	6.252	43.78	A	0.9691
1597	6.261	180.5	A	0.9691
1581	6.324	42.55	A	0.9691
1572	6.36	116.3	A	0.9691
1565	6.389	49.32	A	0.9691
1562	6.401	189.2	A	0.9691
1560	6.408	106.9	A	0.9691
1552	6.444	332.8	A	0.9691
1550	6.453	178.7	A	0.9691
1544	6.477	906.5	A	0.9691
1527	6.547	143	A	0.9691
1520	6.578	42.28	A	0.9691
1515	6.6	91.54	A	0.9691
1502	6.66	26.22	A	0.9691
1498	6.677	268.6	A	0.9691
1492	6.701	154.3	A	0.9691
1486	6.728	124.7	A	0.9691
1474	6.784	18.1	A	0.9691
1468	6.812	109.6	A	0.9691
1458	6.857	23.06	A	0.9691
1456	6.87	33.04	A	0.9691
1448	6.905	44.15	A	0.9691
1445	6.921	59.15	A	0.9691
1437	6.959	13.94	A	0.9691
1433	6.977	60.12	A	0.9691
1418	7.053	110.6	A	0.9691
1417	7.059	24.8	A	0.9691
1404	7.124	46.72	A	0.9691
1395	7.167	826.9	A	0.9691
1384	7.227	236.1	A	0.9691
1377	7.263	69.09	A	0.9691
1356	7.374	38.18	A	0.9691
1356	7.377	73.98	A	0.9691
1350	7.41	68.16	A	0.9691
1345	7.436	159.3	A	0.9691
1340	7.464	356.9	A	0.9691
1336	7.482	225.2	A	0.9691
1332	7.509	36.01	A	0.9691
1323	7.556	6.768	A	0.9691
1322	7.566	56.77	A	0.9691
1319	7.583	22.54	A	0.9691
1309	7.637	242.8	A	0.9691
1302	7.68	35.07	A	0.9691
1296	7.715	198.6	A	0.9691
1290	7.752	16.13	A	0.9691
1287	7.772	495.4	A	0.9691
1267	7.895	182.5	A	0.9691
1257	7.959	912.2	A	0.9691
1251	7.994	79.51	A	0.9691
1248	8.016	85.98	A	0.9691
1241	8.058	73.31	A	0.9691
1234	8.107	22.35	A	0.9691
1218	8.213	113.6	A	0.9691
1211	8.258	165.4	A	0.9691
1207	8.282	52.83	A	0.9691
1198	8.347	155.8	A	0.9691
1190	8.403	49.01	A	0.9691
1184	8.448	23.01	A	0.9691
1172	8.534	32.69	A	0.9691
1167	8.567	35.7	A	0.9691
1151	8.69	5.947	A	0.9691
1135	8.811	310.5	A	0.9691
1131	8.841	188.6	A	0.9691
1124	8.898	445.1	A	0.9691
1113	8.984	65.1	A	0.9691
1110	9.013	4.676	A	0.9691
1100	9.089	16.08	A	0.9691
1095	9.132	341.9	A	0.9691
1088	9.189	5.768	A	0.9691
1079	9.27	178.8	A	0.9794
1073	9.322	57.1	A	0.9794
1058	9.452	54.97	A	0.9794
1055	9.483	4.038	A	0.9794
1046	9.56	39.28	A	0.9794
1021	9.791	75.13	A	0.9794
995	10.05	27.97	A	0.9794
992.5	10.08	1.209	A	0.9794
992.4	10.08	1.178	A	0.9794
990.7	10.09	22.58	A	0.9794
987.5	10.13	0.0979	A	0.9794
985.2	10.15	186.3	A	0.9794
983.6	10.17	1.933	A	0.9794
979.5	10.21	0.2188	A	0.9794
974.7	10.26	0.9153	A	0.9794
966.6	10.35	723.1	A	0.9794
948.1	10.55	0.6742	A	0.9794
944.5	10.59	0.6008	A	0.9794
939.2	10.65	0.8984	A	0.9794
914.3	10.94	0.0918	A	0.9794
905.3	11.05	3.927	A	0.9794
902.8	11.08	113.9	A	0.9794
898.2	11.13	0.9896	A	0.9794
867.7	11.52	3.825	A	0.9794
865.1	11.56	4.821	A	0.9794
863.3	11.58	3.101	A	0.9794
861.5	11.61	40.72	A	0.9794
858	11.66	0.6592	A	0.9794
846.9	11.81	0.557	A	0.9794
844.6	11.84	32.55	A	0.9794
838.2	11.93	3.912	A	0.9794
823.3	12.15	36.66	A	0.9794
812.5	12.31	3.351	A	0.9794
798.5	12.52	0.1031	A	0.9794
797.3	12.54	16.61	A	0.9794
784.7	12.74	68.33	A	0.9794
767.2	13.03	31.71	A	0.9794
762.2	13.12	6.377	A	0.9794
760.4	13.15	50.64	A	0.9794
753.4	13.27	97.98	A	0.9794
750.3	13.33	60.41	A	0.9794
740.4	13.51	29.76	A	0.9794
738.1	13.55	23.43	A	0.9794
728.6	13.73	3.995	A	0.9794
719.6	13.9	0.5227	A	0.9794
712.7	14.03	1.196	A	0.9794
712	14.05	3.602	A	0.9794
707.3	14.14	365.6	A	0.9794
703.8	14.21	52.33	A	0.9794
703.3	14.22	18.29	A	0.9794
699.5	14.3	83.64	A	0.9794
683.7	14.63	1.23	A	0.9794
675.6	14.8	7.696	A	0.9794
673.6	14.85	13.18	A	0.9794
651.8	15.34	27.73	A	0.9794
647.8	15.44	4.827	A	0.9794
634.1	15.77	7.016	A	0.9794
629.2	15.89	33.45	A	0.9794
619.7	16.14	81.68	A	0.9794
609.6	16.4	13.54	A	0.9794
605.5	16.52	4.06	A	0.9794
601.1	16.64	219.1	A	0.9794
594.5	16.82	114.4	A	0.9794
586.4	17.05	0.041	A	0.9794
577.5	17.32	2.112	A	0.9794
552	18.12	22.08	A	0.9794
550.7	18.16	0.0825	A	0.9794
541.5	18.47	0.3999	A	0.9794
531.8	18.81	1.404	A	0.9794
526.3	19	14.95	A	0.9794
512.7	19.5	0.7546	A	0.9794
512.3	19.52	0.7809	A	0.9794
503	19.88	10.52	A	0.9794
493.1	20.28	2.057	A	0.9794
479.6	20.85	1.096	A	0.9794
469.6	21.3	0.0618	A	0.9794
465	21.51	0.1601	A	0.9794
447.1	22.37	0.0592	A	0.9794
441.9	22.63	0.7262	A	0.9794
437.7	22.85	1.636	A	0.9794
432.6	23.12	3.824	A	0.9794
425	23.53	27.78	A	0.9794
419	23.87	4.984	A	0.9794
407.8	24.52	1.616	A	0.9794
401.3	24.92	0.6687	A	0.9794
382.5	26.15	1.264	A	0.9794
368.2	27.16	206.4	A	0.9794
356.5	28.05	1.637	A	0.9794
337.2	29.66	18.37	A	0.9794
313.9	31.86	1.616	A	0.9794
308.6	32.41	34.86	A	0.9794
305.1	32.77	28.62	A	0.9794
297.8	33.58	5.829	A	0.9794
295.4	33.85	7.106	A	0.9794
264	37.88	47.4	A	0.9794
262.5	38.1	12.47	A	0.9794
253.2	39.5	2.13	A	0.9794
233.4	42.84	45.98	A	0.9794
204.8	48.82	1.002	A	0.9794
186.3	53.69	2.361	A	0.9794
180.4	55.42	0.1197	A	0.9794
170.5	58.64	28.46	A	0.9794
143.3	69.8	18.37	A	0.9794
132.6	75.43	2.463	A	0.9794
129.7	77.1	2.366	A	0.9794
113.7	87.98	0.8568	A	0.9794
109.4	91.39	0.1706	A	0.9794
91.65	109.1	0.6412	A	0.9794
68.73	145.5	0.4518	A	0.9794
66.06	151.4	0.5633	A	0.9794
63	158.7	0.8197	A	0.9794
48.15	207.7	0.8434	A	0.9794
36.5	274	0.9458	A	0.9794
24.13	414.4	0.0245	A	0.9794
11.36	880	0.1056	A	0.9794
8.653	1156	0.1239	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