NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.169	11.21	A	0.9597
3151	3.173	19.21	A	0.9597
3139	3.185	10.71	A	0.9597
3139	3.186	27.12	A	0.9597
3135	3.189	12.58	A	0.9597
3133	3.192	3.482	A	0.9597
3129	3.196	2.666	A	0.9597
3127	3.198	61.76	A	0.9597
3125	3.2	16.03	A	0.9597
3122	3.203	0.1075	A	0.9597
3116	3.21	1.187	A	0.9597
3114	3.211	0.2098	A	0.9597
3111	3.214	6.879	A	0.9597
3110	3.216	1.828	A	0.9597
3108	3.218	3.58	A	0.9597
3107	3.218	0.458	A	0.9597
3106	3.22	23.26	A	0.9597
3105	3.22	11.81	A	0.9597
3105	3.221	5.352	A	0.9597
3097	3.228	19.02	A	0.9597
3095	3.231	6.408	A	0.9597
3093	3.234	6.838	A	0.9597
3091	3.235	3.162	A	0.9597
3090	3.236	1.498	A	0.9597
3088	3.238	6.865	A	0.9597
3084	3.243	0.1542	A	0.9597
3082	3.245	0.0195	A	0.9597
3078	3.249	0.074	A	0.9597
1611	6.205	94.1	A	0.9691
1609	6.216	8.037	A	0.9691
1608	6.218	98.47	A	0.9691
1603	6.239	304.2	A	0.9691
1599	6.253	107.4	A	0.9691
1595	6.27	1423	A	0.9691
1591	6.286	777	A	0.9691
1589	6.295	490.7	A	0.9691
1583	6.316	518	A	0.9691
1571	6.364	1083	A	0.9691
1566	6.386	353	A	0.9691
1562	6.404	372.8	A	0.9691
1552	6.444	158.8	A	0.9691
1544	6.477	339.7	A	0.9691
1536	6.509	54.38	A	0.9691
1532	6.527	18.96	A	0.9691
1530	6.536	3.396	A	0.9691
1525	6.557	114	A	0.9691
1522	6.572	3.79	A	0.9691
1506	6.642	7.27	A	0.9691
1502	6.656	60.34	A	0.9691
1495	6.69	35.79	A	0.9691
1492	6.703	41.53	A	0.9691
1481	6.752	27.92	A	0.9691
1477	6.768	22.34	A	0.9691
1474	6.784	183.7	A	0.9691
1468	6.813	73.16	A	0.9691
1464	6.833	20.44	A	0.9691
1459	6.855	55.23	A	0.9691
1454	6.879	10.5	A	0.9691
1446	6.918	38.79	A	0.9691
1445	6.922	357.3	A	0.9691
1436	6.962	16.03	A	0.9691
1433	6.979	98.43	A	0.9691
1427	7.007	107.6	A	0.9691
1407	7.106	11.87	A	0.9691
1402	7.131	26.06	A	0.9691
1389	7.198	57.44	A	0.9691
1386	7.214	26.27	A	0.9691
1380	7.247	16.89	A	0.9691
1373	7.286	19.39	A	0.9691
1367	7.317	8.715	A	0.9691
1365	7.326	24.87	A	0.9691
1362	7.342	468.4	A	0.9691
1357	7.37	8.89	A	0.9691
1352	7.398	153.7	A	0.9691
1344	7.442	6.827	A	0.9691
1342	7.452	344.2	A	0.9691
1337	7.477	546.3	A	0.9691
1333	7.5	27.68	A	0.9691
1331	7.511	201.7	A	0.9691
1326	7.539	183.2	A	0.9691
1323	7.561	113.2	A	0.9691
1312	7.623	312.5	A	0.9691
1305	7.664	237	A	0.9691
1299	7.7	346.5	A	0.9691
1295	7.721	122.9	A	0.9691
1291	7.745	794.3	A	0.9691
1283	7.791	316.9	A	0.9691
1272	7.86	110.9	A	0.9691
1265	7.903	141.8	A	0.9691
1262	7.926	69.91	A	0.9691
1260	7.939	25.04	A	0.9691
1253	7.979	83.22	A	0.9691
1252	7.987	57.41	A	0.9691
1249	8.004	570.6	A	0.9691
1247	8.018	1121	A	0.9691
1240	8.062	696.6	A	0.9691
1237	8.085	428.8	A	0.9691
1224	8.169	54.98	A	0.9691
1215	8.228	3.993	A	0.9691
1202	8.32	61.49	A	0.9691
1197	8.351	27.4	A	0.9691
1185	8.439	4.569	A	0.9691
1182	8.46	39.22	A	0.9691
1179	8.484	20.57	A	0.9691
1171	8.54	122.1	A	0.9691
1160	8.624	10.24	A	0.9691
1154	8.666	35.14	A	0.9691
1136	8.799	52.13	A	0.9691
1133	8.825	40.15	A	0.9691
1113	8.987	92.43	A	0.9691
1109	9.018	11.07	A	0.9691
1106	9.041	3.264	A	0.9691
1093	9.148	5.183	A	0.9691
1087	9.198	133.9	A	0.9691
1076	9.292	20.88	A	0.9794
1072	9.329	1.264	A	0.9794
1065	9.393	30.88	A	0.9794
1063	9.408	33.48	A	0.9794
1060	9.437	28.23	A	0.9794
1057	9.463	9.395	A	0.9794
1034	9.671	21.89	A	0.9794
1023	9.775	24.52	A	0.9794
996	10.04	114.8	A	0.9794
994.9	10.05	10.73	A	0.9794
993.3	10.07	0.0791	A	0.9794
990.9	10.09	12.16	A	0.9794
987.9	10.12	0.1719	A	0.9794
986.6	10.14	31	A	0.9794
980.1	10.2	0.0253	A	0.9794
977.9	10.23	0.005	A	0.9794
976.3	10.24	0.0176	A	0.9794
957.6	10.44	0.0851	A	0.9794
953.7	10.49	0.0376	A	0.9794
944.9	10.58	0.3676	A	0.9794
940.8	10.63	0.6676	A	0.9794
939.4	10.64	5.819	A	0.9794
933.8	10.71	0.0424	A	0.9794
928.9	10.77	0.0152	A	0.9794
927.1	10.79	0.006	A	0.9794
906.9	11.03	0.1264	A	0.9794
903.9	11.06	0.5656	A	0.9794
898.3	11.13	18.44	A	0.9794
896	11.16	2.475	A	0.9794
859.2	11.64	1.007	A	0.9794
858.7	11.65	0.043	A	0.9794
857.6	11.66	0.0683	A	0.9794
853	11.72	135.5	A	0.9794
834.9	11.98	0.553	A	0.9794
827.3	12.09	4.317	A	0.9794
821.7	12.17	47.48	A	0.9794
811.1	12.33	9.324	A	0.9794
810.1	12.34	8.424	A	0.9794
807.4	12.39	3.261	A	0.9794
805.1	12.42	57.73	A	0.9794
799.3	12.51	2.429	A	0.9794
796.5	12.55	0.7016	A	0.9794
795.6	12.57	91.05	A	0.9794
789.5	12.67	10.05	A	0.9794
770.5	12.98	61.68	A	0.9794
765.2	13.07	26.41	A	0.9794
762.8	13.11	71.18	A	0.9794
760.8	13.14	9.7	A	0.9794
758.5	13.18	87.71	A	0.9794
753.4	13.27	32.18	A	0.9794
743.1	13.46	17.17	A	0.9794
733	13.64	10.06	A	0.9794
728.9	13.72	0.0319	A	0.9794
719.3	13.9	0.2101	A	0.9794
716.4	13.96	3.096	A	0.9794
709	14.1	8.58	A	0.9794
703.8	14.21	35.27	A	0.9794
702.1	14.24	7.142	A	0.9794
701.2	14.26	2.968	A	0.9794
700.9	14.27	91.82	A	0.9794
695.6	14.38	0.6898	A	0.9794
693.1	14.43	0.4538	A	0.9794
688	14.53	15.87	A	0.9794
676.7	14.78	0.0246	A	0.9794
674.1	14.83	6.757	A	0.9794
672.7	14.86	33.28	A	0.9794
656.4	15.23	0.8326	A	0.9794
647.2	15.45	0.3278	A	0.9794
644.7	15.51	45.31	A	0.9794
638.2	15.67	0.4781	A	0.9794
625.1	16	23.35	A	0.9794
621.5	16.09	19.85	A	0.9794
618.9	16.16	0.2735	A	0.9794
613.7	16.29	10.22	A	0.9794
612.1	16.34	20.41	A	0.9794
608.5	16.43	0.2868	A	0.9794
608.2	16.44	0.0167	A	0.9794
602.8	16.59	0.0806	A	0.9794
600	16.67	0.3953	A	0.9794
572.6	17.46	0.6725	A	0.9794
571.9	17.49	20.64	A	0.9794
563.7	17.74	2.521	A	0.9794
544.9	18.35	2.791	A	0.9794
544.4	18.37	3.97	A	0.9794
541.6	18.46	0.2312	A	0.9794
540.9	18.49	3.017	A	0.9794
529.9	18.87	0.9517	A	0.9794
525.8	19.02	1.149	A	0.9794
519.9	19.24	0.3242	A	0.9794
512.2	19.52	0.0894	A	0.9794
498.3	20.07	0.1175	A	0.9794
486.1	20.57	0.1538	A	0.9794
476.1	21.01	2.116	A	0.9794
473	21.14	0.0389	A	0.9794
467.5	21.39	0.2089	A	0.9794
452	22.12	0.1509	A	0.9794
445.6	22.44	24.84	A	0.9794
440.3	22.71	0.1946	A	0.9794
439	22.78	8.994	A	0.9794
433.7	23.06	1.351	A	0.9794
428.8	23.32	14.6	A	0.9794
426.2	23.46	1.896	A	0.9794
424.8	23.54	2.878	A	0.9794
405.7	24.65	19.71	A	0.9794
402.1	24.87	2.778	A	0.9794
401.2	24.92	1.223	A	0.9794
385.7	25.93	5.32	A	0.9794
379.9	26.32	0.6049	A	0.9794
364.2	27.46	10.08	A	0.9794
349.1	28.64	0.2086	A	0.9794
338.2	29.57	6.276	A	0.9794
326.4	30.64	0.0052	A	0.9794
319	31.35	0.0238	A	0.9794
303.5	32.95	0.0395	A	0.9794
301.1	33.21	4.88	A	0.9794
292	34.24	0.0148	A	0.9794
282	35.46	0.2664	A	0.9794
280.1	35.7	1.345	A	0.9794
261.2	38.29	0.1805	A	0.9794
255.9	39.08	0.0397	A	0.9794
251.3	39.8	28.67	A	0.9794
230	43.48	6.242	A	0.9794
220.2	45.41	0.3172	A	0.9794
199.3	50.16	3.667	A	0.9794
193	51.81	1.409	A	0.9794
150.7	66.35	0.0835	A	0.9794
137.4	72.78	0.141	A	0.9794
136.5	73.27	0.1951	A	0.9794
125.7	79.53	1.479	A	0.9794
121.3	82.44	1.091	A	0.9794
118.2	84.61	2.852	A	0.9794
116.8	85.61	2.802	A	0.9794
116.1	86.14	1.555	A	0.9794
71.9	139.1	1.915	A	0.9794
68.21	146.6	0.0065	A	0.9794
64.68	154.6	0.0404	A	0.9794
53.59	186.6	0.4567	A	0.9794
43.1	232	0.0096	A	0.9794
41.3	242.1	0.0068	A	0.9794
31.15	321.1	0.0491	A	0.9794
19.48	513.4	0.1956	A	0.9794
18.47	541.3	0.0049	A	0.9794
6.779	1475	0.0075	A	0.9794
2.077	4814	0.0307	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