NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.196	6.246	A	0.9597
3128	3.197	45.22	A	0.9597
3124	3.201	47.97	A	0.9597
3123	3.202	24.41	A	0.9597
3122	3.204	44.2	A	0.9597
3109	3.216	2.114	A	0.9597
3098	3.228	179.5	A	0.9597
3095	3.231	216.2	A	0.9597
3092	3.234	9.5	A	0.9597
3091	3.236	8.462	A	0.9597
3090	3.236	2.363	A	0.9597
3090	3.237	0.9872	A	0.9597
3088	3.239	0.1774	A	0.9597
3086	3.24	7.495	A	0.9597
3085	3.242	39.86	A	0.9597
3082	3.245	52.4	A	0.9597
3081	3.246	9.835	A	0.9597
3081	3.246	2.206	A	0.9597
3078	3.249	3.49	A	0.9597
3075	3.252	13.88	A	0.9597
3063	3.264	125.7	A	0.9597
3062	3.266	79.21	A	0.9597
3061	3.267	63.41	A	0.9597
3059	3.269	77.35	A	0.9597
3058	3.271	61.8	A	0.9597
3047	3.282	2.754	A	0.9597
3046	3.283	29.05	A	0.9597
3046	3.283	22.86	A	0.9597
3045	3.284	14.84	A	0.9597
3043	3.286	3.512	A	0.9597
3041	3.288	62.48	A	0.9597
3035	3.295	95.51	A	0.9597
1612	6.205	1.287	A	0.9691
1611	6.208	25.95	A	0.9691
1607	6.223	29.62	A	0.9691
1602	6.241	607.9	A	0.9691
1599	6.253	7.923	A	0.9691
1594	6.273	59.51	A	0.9691
1586	6.305	357.4	A	0.9691
1573	6.359	2.844	A	0.9691
1571	6.364	16.83	A	0.9691
1571	6.367	168.4	A	0.9691
1567	6.381	184.1	A	0.9691
1564	6.393	674.3	A	0.9691
1560	6.409	941.4	A	0.9691
1554	6.435	2980	A	0.9691
1547	6.464	196.3	A	0.9691
1541	6.488	199.8	A	0.9691
1516	6.598	1683	A	0.9691
1509	6.628	6.949	A	0.9691
1501	6.663	59.73	A	0.9691
1498	6.677	32.8	A	0.9691
1495	6.687	104	A	0.9691
1491	6.707	411.2	A	0.9691
1486	6.731	16.47	A	0.9691
1475	6.778	7.972	A	0.9691
1467	6.818	364.1	A	0.9691
1463	6.836	60.23	A	0.9691
1456	6.87	124.4	A	0.9691
1451	6.894	369.3	A	0.9691
1449	6.9	207.8	A	0.9691
1444	6.923	31.04	A	0.9691
1440	6.947	0.8069	A	0.9691
1437	6.957	278	A	0.9691
1434	6.975	87.43	A	0.9691
1430	6.993	751.8	A	0.9691
1426	7.014	21.65	A	0.9691
1411	7.085	1487	A	0.9691
1399	7.15	913.8	A	0.9691
1389	7.198	909.8	A	0.9691
1385	7.218	151	A	0.9691
1361	7.347	229.7	A	0.9691
1346	7.43	12.76	A	0.9691
1342	7.449	10.74	A	0.9691
1340	7.46	21.38	A	0.9691
1336	7.483	28.22	A	0.9691
1332	7.508	103	A	0.9691
1324	7.551	27.21	A	0.9691
1323	7.561	929.5	A	0.9691
1322	7.567	579.4	A	0.9691
1314	7.613	394.7	A	0.9691
1310	7.634	298.1	A	0.9691
1306	7.656	246.3	A	0.9691
1304	7.671	309.7	A	0.9691
1301	7.687	103.7	A	0.9691
1297	7.712	125.3	A	0.9691
1290	7.751	686.2	A	0.9691
1286	7.774	3195	A	0.9691
1282	7.801	28.79	A	0.9691
1276	7.839	414.2	A	0.9691
1273	7.853	1674	A	0.9691
1264	7.911	136.7	A	0.9691
1253	7.984	330.7	A	0.9691
1241	8.06	594.2	A	0.9691
1240	8.066	263.5	A	0.9691
1235	8.096	43.69	A	0.9691
1233	8.107	47.06	A	0.9691
1231	8.122	379.1	A	0.9691
1222	8.186	4513	A	0.9691
1220	8.199	770.7	A	0.9691
1207	8.284	1043	A	0.9691
1187	8.423	23.81	A	0.9691
1183	8.455	308	A	0.9691
1180	8.472	1270	A	0.9691
1173	8.529	460.1	A	0.9691
1170	8.546	449.3	A	0.9691
1167	8.567	13.88	A	0.9691
1163	8.599	20.37	A	0.9691
1160	8.623	152.9	A	0.9691
1155	8.658	1156	A	0.9691
1133	8.827	1999	A	0.9691
1124	8.894	168.2	A	0.9691
1118	8.942	1358	A	0.9691
1115	8.967	386.1	A	0.9691
1110	9.005	188	A	0.9691
1103	9.068	2.571	A	0.9691
1100	9.091	5.574	A	0.9691
1093	9.153	13.61	A	0.9691
1088	9.191	808	A	0.9794
1086	9.211	46.23	A	0.9691
1071	9.338	120.4	A	0.9794
1069	9.352	34.37	A	0.9794
1068	9.364	1.586	A	0.9794
1066	9.382	40.8	A	0.9794
1058	9.453	271.9	A	0.9794
1057	9.462	43.83	A	0.9794
1054	9.488	562.1	A	0.9794
1028	9.727	21.27	A	0.9794
1002	9.979	61.05	A	0.9794
998.1	10.02	11.92	A	0.9794
994.9	10.05	78.98	A	0.9794
992.3	10.08	74.42	A	0.9794
991.5	10.09	558.6	A	0.9794
962.3	10.39	245.3	A	0.9794
941.6	10.62	0.047	A	0.9794
939.4	10.64	0.0236	A	0.9794
936.7	10.68	0.0286	A	0.9794
935.9	10.69	0.0267	A	0.9794
928.5	10.77	221.8	A	0.9794
927.8	10.78	19.48	A	0.9794
921.9	10.85	1.597	A	0.9794
911.4	10.97	12.78	A	0.9794
907	11.03	2.659	A	0.9794
905.8	11.04	2.52	A	0.9794
900	11.11	2.192	A	0.9794
887.3	11.27	0.2983	A	0.9794
881	11.35	0.105	A	0.9794
871.2	11.48	2.076	A	0.9794
856	11.68	5.99	A	0.9794
846.6	11.81	5.293	A	0.9794
845	11.83	2.991	A	0.9794
844	11.85	3.889	A	0.9794
843.3	11.86	5.774	A	0.9794
841.1	11.89	1.958	A	0.9794
839.3	11.92	34.39	A	0.9794
836.8	11.95	19.67	A	0.9794
830.8	12.04	5.184	A	0.9794
826	12.11	4.753	A	0.9794
821.7	12.17	9.334	A	0.9794
817.4	12.23	34.16	A	0.9794
805.8	12.41	14.85	A	0.9794
804.3	12.43	3.095	A	0.9794
783.8	12.76	24.36	A	0.9794
778.8	12.84	9.897	A	0.9794
776.3	12.88	13.3	A	0.9794
770	12.99	26.3	A	0.9794
767.3	13.03	37.46	A	0.9794
764.5	13.08	90.92	A	0.9794
763.4	13.1	19.91	A	0.9794
759.8	13.16	2.702	A	0.9794
750.4	13.33	5.768	A	0.9794
750.3	13.33	47.35	A	0.9794
748.1	13.37	22.36	A	0.9794
745.7	13.41	56.26	A	0.9794
741.1	13.49	43.5	A	0.9794
730.2	13.7	2.493	A	0.9794
726.8	13.76	15.09	A	0.9794
725.9	13.78	2.354	A	0.9794
721.9	13.85	64.33	A	0.9794
713	14.03	0.8788	A	0.9794
710.4	14.08	13.56	A	0.9794
709	14.1	72.01	A	0.9794
703.7	14.21	8.987	A	0.9794
697.8	14.33	4.513	A	0.9794
691.4	14.46	26.04	A	0.9794
691	14.47	8.646	A	0.9794
690.6	14.48	0.6772	A	0.9794
680.3	14.7	26.61	A	0.9794
675.6	14.8	0.7989	A	0.9794
670.7	14.91	4.097	A	0.9794
661.9	15.11	19	A	0.9794
656.7	15.23	1.004	A	0.9794
653.9	15.29	9.131	A	0.9794
649.7	15.39	64.66	A	0.9794
638.2	15.67	1.69	A	0.9794
627	15.95	100.3	A	0.9794
626.6	15.96	28.2	A	0.9794
620.1	16.13	32.42	A	0.9794
618.8	16.16	55.88	A	0.9794
612.1	16.34	5.788	A	0.9794
611.1	16.36	3.518	A	0.9794
600.6	16.65	7.491	A	0.9794
591.8	16.9	21.54	A	0.9794
557.8	17.93	0.1358	A	0.9794
556.2	17.98	5.165	A	0.9794
555.6	18	1.842	A	0.9794
551.9	18.12	66.76	A	0.9794
550.7	18.16	32.82	A	0.9794
543.6	18.4	4.927	A	0.9794
541.4	18.47	2.263	A	0.9794
534.1	18.72	6.332	A	0.9794
527	18.98	5.341	A	0.9794
521.6	19.17	1.547	A	0.9794
496	20.16	0.9202	A	0.9794
493	20.28	3.427	A	0.9794
489.7	20.42	2.97	A	0.9794
470	21.28	1.167	A	0.9794
451.4	22.15	0.1227	A	0.9794
449.7	22.24	1.487	A	0.9794
442.1	22.62	0.6731	A	0.9794
435.3	22.97	29.68	A	0.9794
433.9	23.05	0.4902	A	0.9794
432.5	23.12	4.61	A	0.9794
429.7	23.27	0.783	A	0.9794
416.1	24.03	2.406	A	0.9794
414.9	24.1	123.3	A	0.9794
409.5	24.42	0.9823	A	0.9794
406.4	24.61	13.82	A	0.9794
403.8	24.76	17.06	A	0.9794
403	24.82	15.28	A	0.9794
400	25	40.84	A	0.9794
397.8	25.14	0.4405	A	0.9794
387.1	25.83	7.258	A	0.9794
363.3	27.53	0.2632	A	0.9794
339.6	29.45	3.028	A	0.9794
328.9	30.4	1.853	A	0.9794
326.5	30.63	0.2116	A	0.9794
292.3	34.22	37.4	A	0.9794
275.5	36.3	0.5621	A	0.9794
273.6	36.55	0.0607	A	0.9794
272.4	36.71	11.64	A	0.9794
253.6	39.44	16.11	A	0.9794
242.3	41.26	1.376	A	0.9794
226.3	44.18	4.114	A	0.9794
218.6	45.75	0.3115	A	0.9794
211.4	47.31	1.24	A	0.9794
191.2	52.31	2.042	A	0.9794
182.4	54.83	0.9887	A	0.9794
174.1	57.43	3.649	A	0.9794
157.7	63.4	0.1385	A	0.9794
142.4	70.22	0.1921	A	0.9794
131.8	75.85	0.0087	A	0.9794
128.8	77.66	1.102	A	0.9794
125.6	79.62	1.786	A	0.9794
121.5	82.29	0.0409	A	0.9794
106.2	94.14	0.2554	A	0.9794
90.59	110.4	0.2683	A	0.9794
75.59	132.3	0.0218	A	0.9794
72.32	138.3	0.768	A	0.9794
68.94	145.1	0.0111	A	0.9794
67.14	148.9	0.1224	A	0.9794
59.85	167.1	0.2123	A	0.9794
49.87	200.5	0.0618	A	0.9794
38.17	262	0.0529	A	0.9794
36.39	274.8	0.0378	A	0.9794
34.89	286.6	0.037	A	0.9794
13.64	733.1	0.0418	A	0.9794
10.84	922.9	0.0709	A	0.9794
6.877	1454	0.0146	A	0.9794
4.645	2153	0.0062	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