NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3149	3.176	1.733	A	0.9597
3145	3.18	9.37	A	0.9597
3130	3.195	23.14	A	0.9597
3126	3.199	76.82	A	0.9597
3124	3.201	40.26	A	0.9597
3122	3.203	100.3	A	0.9597
3120	3.205	46.46	A	0.9597
3119	3.206	86.64	A	0.9597
3117	3.208	16.47	A	0.9597
3108	3.218	0.3511	A	0.9597
3106	3.22	0.4055	A	0.9597
3105	3.22	2.603	A	0.9597
3103	3.223	3.635	A	0.9597
3102	3.224	5.41	A	0.9597
3100	3.226	9.017	A	0.9597
3100	3.226	8.547	A	0.9597
3098	3.228	0.989	A	0.9597
3096	3.23	11.17	A	0.9597
3092	3.235	3.472	A	0.9597
3085	3.241	29.61	A	0.9597
3081	3.246	32.16	A	0.9597
3081	3.246	10.94	A	0.9597
3081	3.246	25.73	A	0.9597
3079	3.248	14.12	A	0.9597
3078	3.249	22.9	A	0.9597
3075	3.252	5.402	A	0.9597
3073	3.254	0.1102	A	0.9597
3068	3.259	0.1868	A	0.9597
1612	6.202	6.636	A	0.9691
1610	6.211	40.68	A	0.9691
1602	6.243	209	A	0.9691
1597	6.261	122.3	A	0.9691
1595	6.269	112.2	A	0.9691
1589	6.292	5.705	A	0.9691
1587	6.301	2.565	A	0.9691
1583	6.315	48.27	A	0.9691
1580	6.33	129.6	A	0.9691
1578	6.336	467.6	A	0.9691
1576	6.343	144.2	A	0.9691
1572	6.362	2707	A	0.9691
1566	6.386	286	A	0.9691
1557	6.422	650.8	A	0.9691
1545	6.471	36.63	A	0.9691
1541	6.487	204	A	0.9691
1538	6.503	24.36	A	0.9691
1530	6.538	559.1	A	0.9691
1508	6.633	62.83	A	0.9691
1502	6.657	14.53	A	0.9691
1492	6.701	1.326	A	0.9691
1490	6.711	17.98	A	0.9691
1489	6.717	139.4	A	0.9691
1484	6.738	45.36	A	0.9691
1477	6.772	113.7	A	0.9691
1473	6.79	19.78	A	0.9691
1470	6.801	1.044	A	0.9691
1455	6.874	412.3	A	0.9691
1453	6.88	36.25	A	0.9691
1451	6.894	628.6	A	0.9691
1449	6.903	86.53	A	0.9691
1441	6.939	204.5	A	0.9691
1433	6.98	46.07	A	0.9691
1413	7.076	322	A	0.9691
1408	7.1	5.023	A	0.9691
1400	7.142	56.19	A	0.9691
1398	7.151	182.2	A	0.9691
1385	7.222	50.12	A	0.9691
1373	7.286	127.1	A	0.9691
1369	7.307	42.85	A	0.9691
1362	7.341	130	A	0.9691
1356	7.372	50.13	A	0.9691
1353	7.39	2.929	A	0.9691
1348	7.416	24.66	A	0.9691
1345	7.435	39.23	A	0.9691
1340	7.462	24.51	A	0.9691
1335	7.49	211.4	A	0.9691
1333	7.5	34.54	A	0.9691
1330	7.521	115.3	A	0.9691
1324	7.554	12.71	A	0.9691
1321	7.569	585.9	A	0.9691
1317	7.595	40.64	A	0.9691
1312	7.619	177.8	A	0.9691
1308	7.647	20.93	A	0.9691
1302	7.683	185	A	0.9691
1299	7.699	11.17	A	0.9691
1289	7.757	0.5993	A	0.9691
1282	7.8	213.3	A	0.9691
1273	7.854	3.535	A	0.9691
1265	7.907	135.4	A	0.9691
1263	7.919	95.89	A	0.9691
1259	7.945	307.1	A	0.9691
1256	7.964	1249	A	0.9691
1248	8.012	70.05	A	0.9691
1241	8.059	473.3	A	0.9691
1236	8.09	1936	A	0.9691
1229	8.14	927.2	A	0.9691
1223	8.179	494.7	A	0.9691
1213	8.247	57.86	A	0.9691
1208	8.277	236.2	A	0.9691
1202	8.322	30.74	A	0.9691
1199	8.342	307.6	A	0.9691
1177	8.499	79.47	A	0.9691
1175	8.51	74.54	A	0.9691
1167	8.57	8.129	A	0.9691
1161	8.614	17.77	A	0.9691
1156	8.647	44.47	A	0.9691
1151	8.691	139	A	0.9691
1139	8.781	1108	A	0.9691
1126	8.884	290.1	A	0.9691
1121	8.919	23.27	A	0.9691
1116	8.96	109.2	A	0.9691
1110	9.011	94.3	A	0.9691
1108	9.028	1209	A	0.9691
1105	9.053	7.253	A	0.9691
1095	9.13	10.12	A	0.9691
1086	9.206	210.5	A	0.9691
1079	9.27	1048	A	0.9794
1078	9.273	79.25	A	0.9794
1071	9.335	198.7	A	0.9794
1065	9.391	281.1	A	0.9794
1058	9.455	65.35	A	0.9794
1045	9.573	411.2	A	0.9794
1022	9.789	555.1	A	0.9794
1004	9.958	0.578	A	0.9794
1000	9.996	10.87	A	0.9794
990	10.1	63.79	A	0.9794
988.7	10.11	141.4	A	0.9794
976.2	10.24	0.0493	A	0.9794
970.2	10.31	0.084	A	0.9794
963.8	10.38	0.4695	A	0.9794
962.4	10.39	0.153	A	0.9794
957.7	10.44	0.1236	A	0.9794
954	10.48	0.036	A	0.9794
951.7	10.51	0.0292	A	0.9794
935.7	10.69	0.2217	A	0.9794
932.4	10.73	657.5	A	0.9794
924.3	10.82	1.33	A	0.9794
914.2	10.94	0.3746	A	0.9794
897.5	11.14	0.6741	A	0.9794
894.1	11.18	0.5087	A	0.9794
885.6	11.29	0.5651	A	0.9794
879.8	11.37	13.91	A	0.9794
877.3	11.4	190.5	A	0.9794
875.2	11.43	58.92	A	0.9794
871.2	11.48	40.34	A	0.9794
856	11.68	5.816	A	0.9794
851.7	11.74	0.0699	A	0.9794
850.2	11.76	11.33	A	0.9794
845	11.83	12.52	A	0.9794
840.4	11.9	1.917	A	0.9794
835.1	11.97	18.76	A	0.9794
830.1	12.05	96.44	A	0.9794
824.4	12.13	40.87	A	0.9794
810.4	12.34	2.479	A	0.9794
808.7	12.37	3.233	A	0.9794
802	12.47	3.364	A	0.9794
800.6	12.49	81.97	A	0.9794
797.8	12.53	7.692	A	0.9794
791.6	12.63	114.6	A	0.9794
787	12.71	41.55	A	0.9794
783.2	12.77	77.34	A	0.9794
762	13.12	35.28	A	0.9794
755.9	13.23	48.7	A	0.9794
754.6	13.25	31.41	A	0.9794
748.3	13.36	23.09	A	0.9794
747.1	13.38	30.07	A	0.9794
742	13.48	65.3	A	0.9794
736.4	13.58	0.2021	A	0.9794
732.6	13.65	2.395	A	0.9794
731.8	13.67	1.266	A	0.9794
729.2	13.71	0.2908	A	0.9794
726.1	13.77	6.343	A	0.9794
723.4	13.82	4.59	A	0.9794
719.8	13.89	2.283	A	0.9794
710.6	14.07	1.966	A	0.9794
702.9	14.23	37.6	A	0.9794
700	14.29	199.7	A	0.9794
692.3	14.44	11.65	A	0.9794
691.5	14.46	29.76	A	0.9794
687.9	14.54	1.476	A	0.9794
669.8	14.93	1.493	A	0.9794
656.8	15.22	21.27	A	0.9794
655	15.27	5.861	A	0.9794
642.7	15.56	2.126	A	0.9794
635.9	15.73	3.193	A	0.9794
629.4	15.89	3.625	A	0.9794
624.3	16.02	42.5	A	0.9794
619.2	16.15	9.66	A	0.9794
615.1	16.26	10.54	A	0.9794
614.6	16.27	14.69	A	0.9794
613.2	16.31	2.817	A	0.9794
607.3	16.47	9.938	A	0.9794
595.3	16.8	42.22	A	0.9794
592.6	16.88	0.2596	A	0.9794
586.5	17.05	0.9845	A	0.9794
577.1	17.33	0.094	A	0.9794
562.7	17.77	9.673	A	0.9794
551.9	18.12	0.7162	A	0.9794
545.5	18.33	32.23	A	0.9794
542.7	18.43	0.6461	A	0.9794
534.9	18.7	1.94	A	0.9794
529.8	18.88	10.1	A	0.9794
516.9	19.35	2.103	A	0.9794
516.1	19.38	19.99	A	0.9794
512	19.53	2.363	A	0.9794
506	19.76	21.44	A	0.9794
491.3	20.35	5.769	A	0.9794
481.1	20.78	0.0991	A	0.9794
475.9	21.01	4.712	A	0.9794
471	21.23	3.114	A	0.9794
464.9	21.51	31.07	A	0.9794
462.7	21.61	9.949	A	0.9794
457.1	21.87	10.61	A	0.9794
456.7	21.9	24.92	A	0.9794
440.2	22.72	3.475	A	0.9794
438	22.83	1.282	A	0.9794
434.7	23.01	18.28	A	0.9794
418.3	23.9	8.06	A	0.9794
415	24.1	5.006	A	0.9794
406.4	24.61	9.875	A	0.9794
404.6	24.72	18.49	A	0.9794
372.4	26.85	8.263	A	0.9794
370.5	26.99	2.23	A	0.9794
342.5	29.2	7.985	A	0.9794
330.9	30.22	0.2885	A	0.9794
325.7	30.7	3.412	A	0.9794
318.6	31.39	1.358	A	0.9794
308.8	32.39	8.682	A	0.9794
308	32.47	4.424	A	0.9794
305.1	32.78	3.289	A	0.9794
303.8	32.91	1.096	A	0.9794
293.9	34.02	87.12	A	0.9794
289.1	34.59	4.883	A	0.9794
284	35.21	112	A	0.9794
264.6	37.79	2.734	A	0.9794
244.6	40.89	125.7	A	0.9794
224.1	44.62	14.59	A	0.9794
203.7	49.08	74.45	A	0.9794
198.4	50.4	14.59	A	0.9794
186.3	53.68	10.03	A	0.9794
172.5	57.97	0.1095	A	0.9794
145.4	68.78	2.094	A	0.9794
136	73.54	2.111	A	0.9794
131.6	76	8.077	A	0.9794
122	82	8.708	A	0.9794
116.1	86.12	28.61	A	0.9794
113.7	87.98	3.087	A	0.9794
112.6	88.8	1.513	A	0.9794
104.8	95.4	0.9647	A	0.9794
88.28	113.3	0.5447	A	0.9794
70.81	141.2	0.2719	A	0.9794
64.68	154.6	0.011	A	0.9794
49.9	200.4	0.6818	A	0.9794
40.73	245.5	0.1237	A	0.9794
23.13	432.3	0.2568	A	0.9794
21.41	467.1	0.2632	A	0.9794
16.01	624.7	0.0307	A	0.9794
8.836	1132	0.0382	A	0.9794
5.801	1724	0.0144	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