NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	12.6	A	0.9597
3137	3.188	2.628	A	0.9597
3134	3.19	26.04	A	0.9597
3114	3.211	37.09	A	0.9597
3113	3.212	74.78	A	0.9597
3108	3.217	53.3	A	0.9597
3107	3.219	8.482	A	0.9597
3105	3.221	2.458	A	0.9597
3100	3.226	2.531	A	0.9597
3097	3.229	6.732	A	0.9597
3096	3.23	14.94	A	0.9597
3093	3.233	27.47	A	0.9597
3093	3.233	28.32	A	0.9597
3091	3.235	10.2	A	0.9597
3091	3.235	0.6918	A	0.9597
3088	3.238	2.108	A	0.9597
3087	3.239	0.1456	A	0.9597
3083	3.244	0.2944	A	0.9597
3081	3.246	9.606	A	0.9597
3074	3.253	35.87	A	0.9597
3073	3.254	31.84	A	0.9597
3072	3.255	52.17	A	0.9597
3072	3.255	34.89	A	0.9597
3063	3.264	15.16	A	0.9597
3059	3.269	0.727	A	0.9597
3059	3.269	2.065	A	0.9597
3059	3.269	1.246	A	0.9597
3058	3.27	0.5102	A	0.9597
1618	6.179	0.6664	A	0.9691
1616	6.189	0.2772	A	0.9691
1615	6.19	0.0096	A	0.9691
1612	6.203	0.862	A	0.9691
1611	6.208	0.615	A	0.9691
1609	6.213	3.825	A	0.9691
1606	6.228	5.289	A	0.9691
1601	6.248	5.934	A	0.9691
1599	6.256	4.146	A	0.9691
1591	6.286	12.47	A	0.9691
1589	6.294	1.333	A	0.9691
1585	6.31	2.241	A	0.9691
1582	6.319	1.474	A	0.9691
1578	6.339	0.5518	A	0.9691
1571	6.366	2.101	A	0.9691
1561	6.405	1.138	A	0.9691
1553	6.441	0.2604	A	0.9691
1542	6.486	0.2192	A	0.9691
1536	6.509	4.368	A	0.9691
1525	6.557	10.46	A	0.9691
1509	6.629	6.252	A	0.9691
1499	6.671	20.93	A	0.9691
1498	6.675	11.47	A	0.9691
1492	6.7	7.701	A	0.9691
1480	6.757	18.56	A	0.9691
1477	6.771	17.37	A	0.9691
1471	6.797	2.896	A	0.9691
1463	6.834	13.47	A	0.9691
1456	6.868	2.136	A	0.9691
1451	6.892	6.281	A	0.9691
1449	6.902	13.15	A	0.9691
1443	6.929	9.216	A	0.9691
1436	6.962	67.01	A	0.9691
1431	6.989	3.53	A	0.9691
1420	7.043	12	A	0.9691
1407	7.108	28.24	A	0.9691
1392	7.186	0.742	A	0.9691
1384	7.225	34.24	A	0.9691
1378	7.256	8.328	A	0.9691
1376	7.267	0.14	A	0.9691
1368	7.312	3.702	A	0.9691
1361	7.348	8.415	A	0.9691
1350	7.405	1.102	A	0.9691
1345	7.436	1.305	A	0.9691
1342	7.452	2.343	A	0.9691
1339	7.466	0.3174	A	0.9691
1335	7.49	0.3828	A	0.9691
1332	7.51	0.0426	A	0.9691
1330	7.516	2.807	A	0.9691
1327	7.534	1.462	A	0.9691
1322	7.562	14.7	A	0.9691
1322	7.567	0.0888	A	0.9691
1314	7.609	0.144	A	0.9691
1308	7.646	0.6559	A	0.9691
1303	7.677	4.43	A	0.9691
1297	7.71	0.6579	A	0.9691
1292	7.738	2.697	A	0.9691
1280	7.812	2.337	A	0.9691
1279	7.821	1.922	A	0.9691
1271	7.866	4.557	A	0.9691
1265	7.903	0.1114	A	0.9691
1263	7.915	2.022	A	0.9691
1257	7.953	2.796	A	0.9691
1251	7.997	3.799	A	0.9691
1245	8.031	1.765	A	0.9691
1241	8.058	2.287	A	0.9691
1238	8.074	0.6448	A	0.9691
1230	8.131	2.616	A	0.9691
1217	8.22	0.347	A	0.9691
1210	8.261	1.648	A	0.9691
1198	8.345	0.8915	A	0.9691
1192	8.39	1.013	A	0.9691
1186	8.435	0.5841	A	0.9691
1176	8.503	3.332	A	0.9691
1173	8.525	2.171	A	0.9691
1168	8.559	1.918	A	0.9691
1166	8.574	0.251	A	0.9691
1158	8.639	1.609	A	0.9691
1145	8.732	0.0176	A	0.9691
1130	8.846	0.5131	A	0.9691
1130	8.851	0.0274	A	0.9691
1128	8.866	2.568	A	0.9691
1113	8.983	3.284	A	0.9691
1107	9.035	0.1777	A	0.9691
1100	9.092	0.3249	A	0.9691
1087	9.195	0.0085	A	0.9794
1086	9.209	1.944	A	0.9691
1074	9.31	3.224	A	0.9794
1069	9.356	4.564	A	0.9794
1066	9.381	0.1924	A	0.9794
1062	9.418	5.438	A	0.9794
1060	9.433	3.967	A	0.9794
1045	9.571	0.1005	A	0.9794
1036	9.655	1.715	A	0.9794
1007	9.93	1.088	A	0.9794
1005	9.946	2.14	A	0.9794
998.9	10.01	0.5626	A	0.9794
990.5	10.1	0.7725	A	0.9794
959	10.43	0.0001	A	0.9794
958	10.44	0.0001	A	0.9794
956.1	10.46	0.0043	A	0.9794
953.2	10.49	0.0047	A	0.9794
940.9	10.63	0.3708	A	0.9794
938.9	10.65	0.4762	A	0.9794
926.6	10.79	0.1329	A	0.9794
920.7	10.86	1.585	A	0.9794
919.2	10.88	0.017	A	0.9794
912.3	10.96	0.9549	A	0.9794
906.8	11.03	0.0607	A	0.9794
898.6	11.13	0.1007	A	0.9794
897.2	11.15	0.2502	A	0.9794
895.1	11.17	1.841	A	0.9794
886.8	11.28	0.2616	A	0.9794
873.6	11.45	0.4646	A	0.9794
865.3	11.56	3.958	A	0.9794
852.6	11.73	0.0074	A	0.9794
851.1	11.75	1.572	A	0.9794
850.7	11.75	1.581	A	0.9794
846.8	11.81	0.4315	A	0.9794
845	11.84	0.0044	A	0.9794
836.6	11.95	0.4267	A	0.9794
811.7	12.32	4.619	A	0.9794
811.5	12.32	37.61	A	0.9794
810.9	12.33	9.188	A	0.9794
805.1	12.42	10.82	A	0.9794
800.1	12.5	9.538	A	0.9794
797	12.55	26.8	A	0.9794
792.6	12.62	28.14	A	0.9794
790.4	12.65	0.7963	A	0.9794
780.2	12.82	0.4846	A	0.9794
767.2	13.03	0.8148	A	0.9794
764.9	13.07	1.383	A	0.9794
760	13.16	0.1347	A	0.9794
759.1	13.17	7.011	A	0.9794
754.6	13.25	0.9708	A	0.9794
753.9	13.26	125.6	A	0.9794
751.2	13.31	11.77	A	0.9794
749.6	13.34	1.622	A	0.9794
744.6	13.43	5.649	A	0.9794
737.7	13.56	15.82	A	0.9794
724.3	13.81	0.6586	A	0.9794
721.6	13.86	0.4436	A	0.9794
716.5	13.96	3.438	A	0.9794
715.3	13.98	2.61	A	0.9794
711.3	14.06	4.367	A	0.9794
709.6	14.09	8.366	A	0.9794
707.8	14.13	1.364	A	0.9794
697.1	14.35	3.133	A	0.9794
692.3	14.44	2.026	A	0.9794
684.8	14.6	1.319	A	0.9794
684.1	14.62	0.0703	A	0.9794
667.8	14.97	3.113	A	0.9794
662.9	15.09	0.1532	A	0.9794
659.7	15.16	0.4927	A	0.9794
654.7	15.27	1.315	A	0.9794
649.1	15.41	0.0272	A	0.9794
631.1	15.85	1.48	A	0.9794
627.4	15.94	0.8137	A	0.9794
625.1	16	4.185	A	0.9794
621.5	16.09	0.3859	A	0.9794
619.3	16.15	1.536	A	0.9794
618.8	16.16	4.361	A	0.9794
607.3	16.47	0.2985	A	0.9794
600	16.67	1.38	A	0.9794
594.6	16.82	0.5418	A	0.9794
588.4	17	0.3052	A	0.9794
574.8	17.4	10.74	A	0.9794
563.4	17.75	1.224	A	0.9794
563.1	17.76	4.155	A	0.9794
555.1	18.01	0.0172	A	0.9794
551.5	18.13	15.26	A	0.9794
547.5	18.26	1.504	A	0.9794
543.1	18.41	0.525	A	0.9794
530.5	18.85	1.062	A	0.9794
525	19.05	0.3609	A	0.9794
509.5	19.63	0.1059	A	0.9794
506.7	19.73	0.1151	A	0.9794
494.8	20.21	4.781	A	0.9794
488.8	20.46	0.7693	A	0.9794
488.6	20.47	0.9262	A	0.9794
474.3	21.08	0.1556	A	0.9794
469.7	21.29	0.1275	A	0.9794
462.2	21.64	0.1445	A	0.9794
452.4	22.1	0.4468	A	0.9794
450.4	22.2	0.4174	A	0.9794
445.2	22.46	1.625	A	0.9794
434	23.04	4.169	A	0.9794
433.8	23.05	0.674	A	0.9794
422.3	23.68	0.7288	A	0.9794
417.1	23.97	0.494	A	0.9794
414.5	24.12	0.1826	A	0.9794
405	24.69	1.093	A	0.9794
395.7	25.27	0.6677	A	0.9794
374.7	26.69	0.4845	A	0.9794
365.6	27.35	0.0395	A	0.9794
347.7	28.76	0.1244	A	0.9794
326.5	30.62	0.5035	A	0.9794
324.9	30.78	0.9761	A	0.9794
319.7	31.28	0.0359	A	0.9794
309.2	32.34	0.0058	A	0.9794
301.3	33.19	0.0025	A	0.9794
297.7	33.59	0.4093	A	0.9794
293.2	34.11	0.1881	A	0.9794
274.9	36.37	0.0549	A	0.9794
271.6	36.82	0.0058	A	0.9794
254.8	39.24	0.2596	A	0.9794
244	40.98	0.1393	A	0.9794
227.7	43.91	1.121	A	0.9794
223.7	44.7	0.3139	A	0.9794
192.7	51.89	0.0698	A	0.9794
184.7	54.13	0.1757	A	0.9794
161.5	61.92	0.0212	A	0.9794
146.5	68.26	0.0206	A	0.9794
140.8	71.04	0.0177	A	0.9794
137.8	72.58	0.0258	A	0.9794
130.7	76.48	0.1624	A	0.9794
125.3	79.78	0.0471	A	0.9794
117.6	85.06	0.6908	A	0.9794
80.89	123.6	0.7116	A	0.9794
75.41	132.6	0.0663	A	0.9794
73.79	135.5	0.5036	A	0.9794
70.65	141.5	0.1009	A	0.9794
57.64	173.5	0.1068	A	0.9794
53.78	185.9	0.1909	A	0.9794
44.24	226	0.0087	A	0.9794
31.89	313.6	0.0074	A	0.9794
27.29	366.4	0.0547	A	0.9794
16.98	589.1	0.0096	A	0.9794
9.401	1064	0.0085	A	0.9794
6.802	1470	0.0023	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