NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3115	3.21	0	A_G	0.9597
3115	3.21	51.77	B_U	0.9597
3097	3.229	0	A_G	0.9597
3097	3.229	3.076	B_U	0.9597
3082	3.245	0	A_G	0.9597
3081	3.245	120.6	B_U	0.9597
3081	3.246	37.33	B_U	0.9597
3081	3.246	0	A_G	0.9597
3072	3.256	0	A_G	0.9597
3072	3.256	30	B_U	0.9597
3070	3.257	0	A_G	0.9597
3070	3.257	10.45	B_U	0.9597
3066	3.261	0	A_G	0.9597
3066	3.261	3.813	B_U	0.9597
3066	3.262	3.456	B_U	0.9597
3066	3.262	0	A_G	0.9597
3062	3.266	0	A_G	0.9597
3062	3.266	23.85	B_U	0.9597
3062	3.266	0	A_G	0.9597
3062	3.266	5.819	B_U	0.9597
1616	6.189	0	A_G	0.9691
1614	6.197	156.5	B_U	0.9691
1609	6.213	0	A_G	0.9691
1602	6.242	111.4	B_U	0.9691
1601	6.244	0	A_G	0.9691
1594	6.274	220	B_U	0.9691
1591	6.287	731.8	B_U	0.9691
1590	6.288	0	A_G	0.9691
1577	6.343	138.5	B_U	0.9691
1576	6.346	0	A_G	0.9691
1570	6.369	0	A_G	0.9691
1569	6.372	54.24	B_U	0.9691
1548	6.459	0	A_G	0.9691
1544	6.476	8.824	B_U	0.9691
1544	6.479	0	A_G	0.9691
1528	6.545	54.57	B_U	0.9691
1523	6.565	50.42	B_U	0.9691
1523	6.566	0	A_G	0.9691
1510	6.622	4.621	B_U	0.9691
1501	6.661	0	A_G	0.9691
1494	6.695	32.93	B_U	0.9691
1490	6.712	0	A_G	0.9691
1480	6.757	0	A_G	0.9691
1477	6.772	0	A_G	0.9691
1469	6.809	15.8	B_U	0.9691
1467	6.816	0	A_G	0.9691
1463	6.834	24.28	B_U	0.9691
1457	6.862	66.39	B_U	0.9691
1449	6.9	0	A_G	0.9691
1444	6.925	9.132	B_U	0.9691
1442	6.935	0	A_G	0.9691
1430	6.995	0	A_G	0.9691
1426	7.015	30.79	B_U	0.9691
1420	7.043	7.361	B_U	0.9691
1414	7.07	11.25	B_U	0.9691
1414	7.071	0	A_G	0.9691
1413	7.078	11.05	B_U	0.9691
1413	7.078	0	A_G	0.9691
1404	7.125	0	A_G	0.9691
1394	7.172	2.16	B_U	0.9691
1391	7.19	18.75	B_U	0.9691
1389	7.2	0	A_G	0.9691
1385	7.22	44.77	B_U	0.9691
1379	7.253	0.9072	B_U	0.9691
1378	7.258	0	A_G	0.9691
1376	7.269	0	A_G	0.9691
1370	7.298	0	A_G	0.9691
1366	7.32	0	A_G	0.9691
1365	7.328	28.68	B_U	0.9691
1351	7.403	136	B_U	0.9691
1344	7.438	0	A_G	0.9691
1339	7.47	0	A_G	0.9691
1337	7.48	209.8	B_U	0.9691
1335	7.49	17.48	B_U	0.9691
1324	7.552	0	A_G	0.9691
1316	7.597	0	A_G	0.9691
1308	7.644	51.82	B_U	0.9691
1296	7.717	66.9	B_U	0.9691
1293	7.735	0	A_G	0.9691
1282	7.802	0	A_G	0.9691
1281	7.807	84.19	B_U	0.9691
1276	7.837	0	A_G	0.9691
1273	7.857	4.237	B_U	0.9691
1259	7.946	189.3	B_U	0.9691
1258	7.949	0	A_G	0.9691
1245	8.033	0	A_G	0.9691
1242	8.05	428.8	B_U	0.9691
1229	8.136	519.7	B_U	0.9691
1221	8.193	0	A_G	0.9691
1198	8.344	12.21	B_U	0.9691
1194	8.378	68.43	B_U	0.9691
1192	8.39	0	A_G	0.9691
1185	8.438	0	A_G	0.9691
1182	8.457	0.8989	B_U	0.9691
1177	8.493	0	A_G	0.9691
1170	8.544	0	A_G	0.9691
1170	8.544	10.22	B_U	0.9691
1160	8.624	41.74	B_U	0.9691
1159	8.631	0	A_G	0.9691
1150	8.696	0.8266	B_U	0.9691
1147	8.717	0	A_G	0.9691
1136	8.804	4.61	B_U	0.9691
1130	8.847	0	A_G	0.9691
1124	8.898	25.05	B_U	0.9691
1087	9.202	0	A_G	0.9691
1083	9.235	2.341	B_U	0.9691
1070	9.347	0	A_G	0.9794
1047	9.55	2.892	B_U	0.9794
1040	9.613	0	A_G	0.9794
1035	9.664	0	A_G	0.9794
1020	9.808	9.511	B_U	0.9794
1006	9.937	0	A_G	0.9794
988.9	10.11	7.837	B_U	0.9794
969.3	10.32	0.011	A_U	0.9794
969	10.32	0	B_G	0.9794
965.9	10.35	0	B_G	0.9794
965.2	10.36	0.0132	A_U	0.9794
956.1	10.46	4.192	A_U	0.9794
955.7	10.46	0	B_G	0.9794
939.7	10.64	7.983	B_U	0.9794
939.3	10.65	0	B_G	0.9794
938.7	10.65	0.1206	A_U	0.9794
916.2	10.91	0	A_G	0.9794
902.4	11.08	135.8	A_U	0.9794
901.3	11.1	0	B_G	0.9794
896.9	11.15	6.167	B_U	0.9794
896.6	11.15	0	A_G	0.9794
890.2	11.23	0	B_G	0.9794
888.8	11.25	2.798	A_U	0.9794
854.4	11.7	4.476	B_U	0.9794
851.7	11.74	0	A_G	0.9794
842	11.88	51.91	A_U	0.9794
840.3	11.9	0	B_G	0.9794
835.4	11.97	10.43	B_U	0.9794
821	12.18	0	A_G	0.9794
817.5	12.23	0	B_G	0.9794
815.9	12.26	0.692	A_U	0.9794
815.8	12.26	1.948	B_U	0.9794
802.9	12.46	0	B_G	0.9794
800.3	12.5	47.19	A_U	0.9794
800.2	12.5	0	A_G	0.9794
795.3	12.57	1.432	B_U	0.9794
791.1	12.64	2.583	A_U	0.9794
787.7	12.7	0	B_G	0.9794
758.5	13.18	0.9781	B_U	0.9794
752.1	13.3	0	B_G	0.9794
752.1	13.3	3.418	A_U	0.9794
751.6	13.3	0	A_G	0.9794
742.5	13.47	0.1535	A_U	0.9794
739	13.53	0	B_G	0.9794
728.8	13.72	0	A_G	0.9794
724	13.81	0	B_G	0.9794
722.4	13.84	3.367	A_U	0.9794
709.7	14.09	4.228	A_U	0.9794
708.9	14.11	5.813	B_U	0.9794
705.2	14.18	0	A_G	0.9794
705.1	14.18	0	B_G	0.9794
681.9	14.67	0	A_G	0.9794
677.6	14.76	0	B_G	0.9794
671.6	14.89	0.2994	B_U	0.9794
667.3	14.99	1.573	A_U	0.9794
664.5	15.05	0	A_G	0.9794
649.2	15.4	0.6293	B_U	0.9794
637.8	15.68	2.917	A_U	0.9794
626.9	15.95	0	B_G	0.9794
626.1	15.97	0	A_G	0.9794
622.3	16.07	0	B_G	0.9794
615.7	16.24	0.723	B_U	0.9794
607.5	16.46	0	B_G	0.9794
603.8	16.56	0	A_G	0.9794
601.2	16.63	0	A_U	0.9794
600.3	16.66	3.24	B_U	0.9794
593.2	16.86	6.388	A_U	0.9794
592.1	16.89	0	B_G	0.9794
589.7	16.96	0	A_G	0.9794
589.4	16.97	0	B_G	0.9794
588	17.01	0.4526	B_U	0.9794
585	17.09	0.4105	A_U	0.9794
572	17.48	0	B_G	0.9794
568.7	17.58	7.95	A_U	0.9794
562.9	17.77	0	A_G	0.9794
562.4	17.78	0.9147	A_U	0.9794
561.2	17.82	0	B_G	0.9794
554.8	18.02	2.153	B_U	0.9794
542.1	18.45	0.0524	A_U	0.9794
541.2	18.48	0.081	B_U	0.9794
533.5	18.74	0	A_G	0.9794
531.5	18.81	0	B_G	0.9794
523.5	19.1	2.415	B_U	0.9794
518.1	19.3	0.1029	A_U	0.9794
508.4	19.67	1	A_U	0.9794
505.1	19.8	0	A_G	0.9794
498.3	20.07	4.774	B_U	0.9794
490.3	20.4	0	A_G	0.9794
478.2	20.91	0.1788	B_U	0.9794
473.4	21.12	1.407	B_U	0.9794
457	21.88	0	B_G	0.9794
453.2	22.06	0.0216	A_U	0.9794
445.1	22.46	0	A_G	0.9794
433.4	23.07	0	B_G	0.9794
416.1	24.03	0	A_G	0.9794
415.2	24.09	2.187	B_U	0.9794
402.3	24.86	1.173	A_U	0.9794
401.1	24.93	0	B_G	0.9794
396.3	25.24	0.8509	A_U	0.9794
389.4	25.68	0.0003	A_U	0.9794
381.4	26.22	0	B_G	0.9794
365.7	27.35	0	A_G	0.9794
352.3	28.39	0	B_G	0.9794
350	28.57	1.907	B_U	0.9794
343.3	29.13	0.9803	A_U	0.9794
334.2	29.92	0.1207	A_U	0.9794
327.1	30.58	0	A_G	0.9794
325.2	30.75	1.152	B_U	0.9794
317.4	31.5	0	B_G	0.9794
315.3	31.72	0	B_G	0.9794
293.2	34.11	0	A_G	0.9794
292.2	34.22	0	B_G	0.9794
289.1	34.59	6.392	B_U	0.9794
273.6	36.55	2.806	A_U	0.9794
271.9	36.78	0	B_G	0.9794
252.4	39.61	0	B_G	0.9794
245.5	40.74	1.149	A_U	0.9794
231.1	43.27	0	A_G	0.9794
223.1	44.82	0	A_G	0.9794
222.3	44.98	0.2795	A_U	0.9794
196.6	50.86	2.387	B_U	0.9794
192.1	52.04	0	B_G	0.9794
187.2	53.4	0.0174	A_U	0.9794
176.5	56.64	2.335	A_U	0.9794
152	65.78	0	B_G	0.9794
134.6	74.28	0	B_G	0.9794
124.6	80.26	0.007	A_U	0.9794
101.8	98.21	0	B_G	0.9794
92.86	107.7	0.0014	A_U	0.9794
70.04	142.8	0	B_G	0.9794
57.16	174.9	3.663	A_U	0.9794
56.97	175.5	0	B_G	0.9794
30.86	324.1	0.1416	A_U	0.9794
25.95	385.3	0.0609	A_U	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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