NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3103	3.223	63.83	A	0.9595
3087	3.24	3.086	A	0.9595
3081	3.245	84.64	A	0.9595
3077	3.25	67.48	A	0.9595
3070	3.257	59.13	A	0.9595
3070	3.258	129.7	A	0.9595
3068	3.259	68.34	A	0.9595
3061	3.267	3.675	A	0.9595
3059	3.269	31.36	A	0.9595
3056	3.272	9.117	A	0.9595
3055	3.273	16.95	A	0.9595
3053	3.276	13.28	A	0.9595
3051	3.277	1.535	A	0.9595
3051	3.278	7.242	A	0.9595
3050	3.278	49.74	A	0.9595
3050	3.279	19.44	A	0.9595
3048	3.28	5.528	A	0.9595
3048	3.281	2.832	A	0.9595
3047	3.282	2.743	A	0.9595
3046	3.283	0.2022	A	0.9595
1642	6.091	9.875	A	0.9523
1621	6.167	2.052	A	0.9523
1615	6.193	9.74	A	0.9523
1607	6.221	11.04	A	0.9523
1600	6.252	0.9143	A	0.9523
1596	6.267	5.006	A	0.9523
1588	6.297	9.742	A	0.9523
1583	6.317	4.402	A	0.9523
1576	6.345	0.9864	A	0.9523
1566	6.385	22.72	A	0.9523
1565	6.39	17.64	A	0.9523
1563	6.4	2.307	A	0.9523
1551	6.449	6.04	A	0.9523
1549	6.458	20.24	A	0.9523
1544	6.478	6.43	A	0.9523
1541	6.49	11.45	A	0.9523
1526	6.555	2.838	A	0.9523
1512	6.612	5.879	A	0.9523
1506	6.639	2.218	A	0.9523
1493	6.697	60.49	A	0.9523
1488	6.721	0.3939	A	0.9523
1483	6.741	2.429	A	0.9523
1479	6.762	0.4936	A	0.9523
1468	6.813	5.923	A	0.9523
1465	6.824	3.046	A	0.9523
1459	6.852	4.351	A	0.9523
1458	6.856	3.724	A	0.9523
1449	6.901	2.149	A	0.9523
1447	6.91	14.93	A	0.9523
1444	6.927	0.5502	A	0.9523
1436	6.962	13.1	A	0.9523
1433	6.98	0.9087	A	0.9523
1428	7.002	0.3112	A	0.9523
1420	7.044	3.624	A	0.9523
1411	7.088	1.985	A	0.9523
1409	7.098	0.1054	A	0.9523
1406	7.113	0.1009	A	0.9523
1401	7.136	4.564	A	0.9523
1394	7.173	14.17	A	0.9523
1386	7.214	6.479	A	0.9523
1381	7.24	4.237	A	0.9523
1378	7.257	0.3541	A	0.9523
1369	7.305	1.362	A	0.9523
1364	7.334	7.268	A	0.9523
1360	7.353	0.4351	A	0.9523
1358	7.362	0.2078	A	0.9523
1353	7.393	3.148	A	0.9523
1350	7.408	7.128	A	0.9523
1348	7.418	1.647	A	0.9523
1342	7.451	14.17	A	0.9523
1336	7.485	0.3402	A	0.9523
1333	7.502	2.413	A	0.9523
1325	7.548	0.088	A	0.9523
1321	7.572	3.607	A	0.9523
1317	7.594	4.5	A	0.9523
1315	7.605	2.562	A	0.9523
1304	7.667	0.8057	A	0.9523
1301	7.685	8.411	A	0.9523
1292	7.739	12.8	A	0.9523
1287	7.77	4.667	A	0.9523
1281	7.808	0.6594	A	0.9523
1271	7.869	6.572	A	0.9523
1265	7.905	6.811	A	0.9523
1253	7.978	6.78	A	0.9523
1251	7.994	1.943	A	0.9523
1249	8.004	4.761	A	0.9523
1240	8.062	3.009	A	0.9523
1236	8.094	6.423	A	0.9523
1232	8.115	16.59	A	0.9523
1229	8.135	12.04	A	0.9523
1221	8.189	20.34	A	0.9523
1207	8.282	3.468	A	0.9523
1201	8.328	13.76	A	0.9523
1199	8.341	0.7805	A	0.9523
1186	8.432	7.955	A	0.9523
1183	8.453	4.492	A	0.9523
1175	8.514	12.39	A	0.9523
1173	8.524	14.34	A	0.9523
1168	8.559	13.78	A	0.9523
1164	8.591	2.844	A	0.9523
1159	8.628	5.423	A	0.9523
1157	8.645	2.565	A	0.9523
1150	8.694	12.04	A	0.9523
1144	8.741	7.833	A	0.9523
1141	8.765	0.5104	A	0.9523
1126	8.879	1.554	A	0.9523
1107	9.03	3.266	A	0.9523
1099	9.097	3.86	A	0.9523
1090	9.173	4.48	A	0.9523
1070	9.348	7.053	A	0.9523
1058	9.448	2.482	A	0.9523
1046	9.561	1.186	A	0.9563
1038	9.633	2.758	A	0.9563
1024	9.763	0.0169	A	0.9563
1014	9.866	0.9569	A	0.9563
996.2	10.04	4.398	A	0.9563
990.4	10.1	4.79	A	0.9563
975.9	10.25	0.651	A	0.9563
973.9	10.27	0.3149	A	0.9563
973.2	10.28	0.5134	A	0.9563
971.1	10.3	0.9172	A	0.9563
970.3	10.31	0.9025	A	0.9563
968.5	10.33	0.2461	A	0.9563
962.7	10.39	1.177	A	0.9563
950.3	10.52	0.3078	A	0.9563
931.4	10.74	1.243	A	0.9563
912.3	10.96	0.7205	A	0.9563
911.1	10.98	3.806	A	0.9563
901.8	11.09	106.6	A	0.9563
898	11.14	69.18	A	0.9563
892.1	11.21	24.41	A	0.9563
886.9	11.28	3.137	A	0.9563
883.6	11.32	8.716	A	0.9563
881.7	11.34	1.227	A	0.9563
876.7	11.41	0.2495	A	0.9563
855.9	11.68	1.708	A	0.9563
852.1	11.74	0.9278	A	0.9563
842.8	11.87	3.663	A	0.9563
836.3	11.96	27.18	A	0.9563
835.2	11.97	3.411	A	0.9563
822	12.16	0.6927	A	0.9563
815.2	12.27	6.775	A	0.9563
812.4	12.31	0.9833	A	0.9563
805.7	12.41	2.602	A	0.9563
803.5	12.45	0.4377	A	0.9563
799.5	12.51	0.4377	A	0.9563
792.5	12.62	2.226	A	0.9563
787.9	12.69	13.31	A	0.9563
786.4	12.72	5.642	A	0.9563
782.1	12.79	18.26	A	0.9563
779.8	12.82	4.031	A	0.9563
778.3	12.85	1.094	A	0.9563
775	12.9	0.5418	A	0.9563
769.8	12.99	0.6526	A	0.9563
769.6	12.99	3.49	A	0.9563
766.6	13.04	0.8021	A	0.9563
760	13.16	0.8969	A	0.9563
757	13.21	1.937	A	0.9563
743.3	13.45	6.938	A	0.9563
736.9	13.57	1.458	A	0.9563
734.6	13.61	0.4795	A	0.9563
726.9	13.76	1.954	A	0.9563
716.2	13.96	0.9603	A	0.9563
711.1	14.06	2.287	A	0.9563
705.4	14.18	2.033	A	0.9563
699.2	14.3	1.208	A	0.9563
696.4	14.36	1.843	A	0.9563
690.5	14.48	2.108	A	0.9563
686	14.58	0.6709	A	0.9563
683.5	14.63	0.204	A	0.9563
677.6	14.76	1.266	A	0.9563
671.6	14.89	2.946	A	0.9563
667.1	14.99	0.4814	A	0.9563
662	15.11	3.869	A	0.9563
659.3	15.17	0.2385	A	0.9563
640.4	15.61	2.183	A	0.9563
631.8	15.83	0.1593	A	0.9563
630.1	15.87	1.449	A	0.9563
623.8	16.03	0.5936	A	0.9563
619.4	16.15	5.442	A	0.9563
613.3	16.31	1.029	A	0.9563
606.9	16.48	1.401	A	0.9563
602.8	16.59	1.21	A	0.9563
597.5	16.74	0.308	A	0.9563
596.2	16.77	0.4648	A	0.9563
593.7	16.84	14.45	A	0.9563
591.8	16.9	3.859	A	0.9563
584.3	17.11	2.476	A	0.9563
580.6	17.22	0.7641	A	0.9563
572.9	17.46	0.1196	A	0.9563
570.1	17.54	2.1	A	0.9563
569.7	17.55	1.559	A	0.9563
564.7	17.71	1.95	A	0.9563
560.7	17.84	0.5614	A	0.9563
554.8	18.02	2.175	A	0.9563
545.7	18.33	1.364	A	0.9563
543.1	18.41	1.194	A	0.9563
539	18.55	0.0878	A	0.9563
529.6	18.88	0.2465	A	0.9563
524.6	19.06	0.6372	A	0.9563
507.8	19.69	1.237	A	0.9563
504.4	19.83	0.8914	A	0.9563
497.9	20.08	0.0483	A	0.9563
478.6	20.89	1.593	A	0.9563
473.2	21.13	1.613	A	0.9563
463.3	21.58	1.064	A	0.9563
460.5	21.71	0.5949	A	0.9563
455.9	21.94	0.0711	A	0.9563
450.1	22.22	0.0903	A	0.9563
431.8	23.16	0.9114	A	0.9563
427.7	23.38	0.6766	A	0.9563
418.2	23.91	1.635	A	0.9563
413.4	24.19	0.7579	A	0.9563
404.1	24.74	0.5625	A	0.9563
400	25	0.4686	A	0.9563
393.3	25.42	0.9479	A	0.9563
390.2	25.63	0.8465	A	0.9563
384.9	25.98	0.1101	A	0.9563
372.5	26.85	3.059	A	0.9563
366.5	27.29	0.7302	A	0.9563
349.9	28.58	0.9832	A	0.9563
348.2	28.72	0.377	A	0.9563
335	29.85	0.218	A	0.9563
332.4	30.08	0.2112	A	0.9563
321.3	31.12	0.5021	A	0.9563
319.4	31.31	1.101	A	0.9563
312.1	32.04	0.1382	A	0.9563
303.6	32.94	0.0292	A	0.9563
297.6	33.6	0.3841	A	0.9563
280.3	35.67	0.5421	A	0.9563
266.5	37.52	1.391	A	0.9563
260.9	38.34	3.583	A	0.9563
257.8	38.79	1.9	A	0.9563
248.7	40.21	0.2085	A	0.9563
239.8	41.7	0.0119	A	0.9563
230.5	43.39	0.3067	A	0.9563
221.9	45.07	0.0334	A	0.9563
208.5	47.97	3.863	A	0.9563
205	48.77	0.341	A	0.9563
183.5	54.49	0.3309	A	0.9563
180.6	55.38	2.105	A	0.9563
171.9	58.16	0.5098	A	0.9563
155.7	64.24	0.0116	A	0.9563
129.8	77.04	0.0068	A	0.9563
117.9	84.84	0.1769	A	0.9563
110.2	90.72	0.0339	A	0.9563
99.51	100.5	0.0261	A	0.9563
77.33	129.3	1.329	A	0.9563
67.55	148	0.5676	A	0.9563
58.89	169.8	0.4399	A	0.9563
35.38	282.7	0.0021	A	0.9563
29.49	339.1	0.018	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq geom=check guess=check
# nofmm

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