NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3106	3.219	0.5615	A	0.9595
3106	3.22	185.7	B	0.9595
3104	3.222	234.9	A	0.9595
3103	3.222	3.575	B	0.9595
3100	3.226	13.88	A	0.9595
3097	3.228	16.44	A	0.9595
3096	3.23	6.955	B	0.9595
3085	3.242	0.3253	B	0.9595
3084	3.242	8.158	A	0.9595
3081	3.245	4.34	A	0.9595
3081	3.246	0.4867	B	0.9595
3077	3.25	1.03	B	0.9595
3068	3.259	4.358	A	0.9595
3066	3.261	0.2981	B	0.9595
3055	3.273	78.46	A	0.9595
3043	3.286	70.17	A	0.9595
3041	3.288	69.17	B	0.9595
3037	3.293	18.41	B	0.9595
3035	3.295	0.3748	A	0.9595
3034	3.295	206.8	B	0.9595
1582	6.323	1.449	B	0.9523
1572	6.362	1.441	A	0.9523
1565	6.389	0.7269	B	0.9523
1563	6.398	0.5499	A	0.9523
1560	6.411	0.2521	B	0.9523
1557	6.422	57.23	A	0.9523
1552	6.444	2.513	B	0.9523
1549	6.457	135.8	A	0.9523
1542	6.484	80.57	A	0.9523
1524	6.562	537.6	B	0.9523
1519	6.583	14.3	A	0.9523
1515	6.603	791.1	B	0.9523
1512	6.613	211.3	B	0.9523
1508	6.629	25.21	A	0.9523
1493	6.696	19.31	A	0.9523
1484	6.737	25.68	B	0.9523
1475	6.778	0.1028	B	0.9523
1467	6.817	10.27	A	0.9523
1462	6.839	49.33	A	0.9523
1457	6.861	40.36	B	0.9523
1444	6.927	71	B	0.9523
1436	6.965	33.41	A	0.9523
1430	6.991	0.1632	B	0.9523
1424	7.021	11.8	A	0.9523
1411	7.087	1.228	B	0.9523
1402	7.133	0.5329	A	0.9523
1389	7.201	2.787	B	0.9523
1378	7.254	54.17	A	0.9523
1378	7.258	3.82	B	0.9523
1366	7.322	24.13	B	0.9523
1363	7.338	1.662	A	0.9523
1355	7.381	9.479	A	0.9523
1346	7.428	0.2564	A	0.9523
1343	7.448	3.771	B	0.9523
1333	7.502	155.6	A	0.9523
1326	7.543	3.307	B	0.9523
1324	7.555	38.13	A	0.9523
1315	7.603	25.26	B	0.9523
1312	7.62	31.43	B	0.9523
1307	7.653	23.03	A	0.9523
1300	7.691	0.0035	A	0.9523
1291	7.746	314.2	A	0.9523
1290	7.754	75.58	B	0.9523
1288	7.764	83.71	A	0.9523
1272	7.861	601.1	A	0.9523
1267	7.891	262.1	B	0.9523
1260	7.934	0.3996	A	0.9523
1241	8.059	42.27	B	0.9523
1238	8.079	0.8327	A	0.9523
1236	8.093	781.6	B	0.9523
1225	8.164	48.07	A	0.9523
1223	8.18	154.3	B	0.9523
1220	8.197	45.21	A	0.9523
1219	8.201	167.1	A	0.9523
1207	8.288	310	B	0.9523
1203	8.316	7.142	A	0.9523
1182	8.458	96.8	B	0.9523
1174	8.518	17.84	A	0.9523
1170	8.55	0.3417	B	0.9523
1164	8.589	0.1337	A	0.9523
1161	8.614	0.0806	B	0.9523
1145	8.731	41.09	B	0.9523
1128	8.863	20.09	A	0.9523
1121	8.918	58.49	B	0.9523
1106	9.042	5.179	A	0.9523
1093	9.15	37.3	B	0.9523
1093	9.151	0.2578	A	0.9523
1086	9.212	124.1	B	0.9523
1083	9.235	13.83	A	0.9523
1064	9.4	89.52	B	0.9523
1061	9.427	0.7599	A	0.9563
1050	9.521	135.6	B	0.9563
1036	9.651	33.4	A	0.9563
1006	9.944	9.892	B	0.9563
986	10.14	4.505	B	0.9563
983.5	10.17	29.5	A	0.9563
956.1	10.46	0	A	0.9563
943.2	10.6	1.36	B	0.9563
941.4	10.62	0	A	0.9563
936	10.68	1.26	B	0.9563
931.8	10.73	0.2217	A	0.9563
930.2	10.75	0.3593	A	0.9563
925.2	10.81	0.5809	B	0.9563
912.3	10.96	0.0283	A	0.9563
908.9	11	0.0074	B	0.9563
902.7	11.08	1.077	B	0.9563
878.6	11.38	1.164	A	0.9563
870.2	11.49	0.7148	B	0.9563
860.4	11.62	0.095	A	0.9563
848.7	11.78	7.545	A	0.9563
840.1	11.9	0.0003	A	0.9563
828.1	12.08	40.09	B	0.9563
826.3	12.1	0.983	A	0.9563
825.2	12.12	4.491	A	0.9563
822	12.17	0.2103	A	0.9563
821.8	12.17	1.722	B	0.9563
819.4	12.2	77.8	B	0.9563
802.2	12.47	0.6208	B	0.9563
796	12.56	0.0003	A	0.9563
789.6	12.66	6.336	B	0.9563
789.3	12.67	0.1404	A	0.9563
777.8	12.86	12.06	B	0.9563
765.7	13.06	8.391	B	0.9563
765.3	13.07	69.69	B	0.9563
762.3	13.12	0.0027	A	0.9563
751	13.32	0.3629	A	0.9563
748	13.37	163.4	B	0.9563
740.6	13.5	0.3906	A	0.9563
729.2	13.71	9.201	B	0.9563
726.2	13.77	3.771	B	0.9563
725	13.79	0.5543	A	0.9563
721.1	13.87	29.85	B	0.9563
718.8	13.91	0.0836	A	0.9563
705.1	14.18	2.84	A	0.9563
692.8	14.43	0.4083	A	0.9563
690.9	14.47	30.09	B	0.9563
663.2	15.08	33.62	B	0.9563
658	15.2	0.3444	A	0.9563
654.4	15.28	0.9196	A	0.9563
648.6	15.42	3.259	B	0.9563
643	15.55	0.6945	A	0.9563
634.5	15.76	9.167	B	0.9563
620.8	16.11	0.0021	A	0.9563
615.4	16.25	1.522	B	0.9563
613.3	16.31	3.353	B	0.9563
611.3	16.36	0.049	A	0.9563
611.2	16.36	2.516	B	0.9563
596.9	16.75	7.033	A	0.9563
584.8	17.1	0.3724	B	0.9563
580.7	17.22	0.229	A	0.9563
563.2	17.75	18.63	B	0.9563
550.3	18.17	0.5079	A	0.9563
547.5	18.27	0.0248	A	0.9563
542.1	18.45	0.6317	B	0.9563
541.2	18.48	0	A	0.9563
537.2	18.62	0.1484	A	0.9563
534.5	18.71	4.572	B	0.9563
528	18.94	4.519	B	0.9563
512.4	19.52	0.9368	B	0.9563
500.3	19.99	0.0572	A	0.9563
479.5	20.86	3.304	A	0.9563
478.8	20.88	0.607	B	0.9563
471.9	21.19	1.221	B	0.9563
468.5	21.35	1.229	B	0.9563
463.6	21.57	0.0015	A	0.9563
445.8	22.43	3.142	B	0.9563
440.4	22.71	6.37	A	0.9563
400.2	24.99	8.059	B	0.9563
384.9	25.98	0.9355	A	0.9563
379.6	26.34	0	A	0.9563
377.7	26.48	0.1935	B	0.9563
351.9	28.42	0.0243	A	0.9563
345.4	28.95	0.1032	A	0.9563
336	29.76	0.51	B	0.9563
325.5	30.72	0.673	B	0.9563
311.1	32.15	1.872	A	0.9563
294.5	33.95	0.5851	B	0.9563
291.9	34.26	0.0395	A	0.9563
280.2	35.69	0.3879	B	0.9563
279.8	35.74	1.621	A	0.9563
269.2	37.15	8.594	A	0.9563
261.9	38.18	1.554	B	0.9563
254.5	39.29	1.452	B	0.9563
232.8	42.96	2.862	A	0.9563
201.5	49.63	0.267	B	0.9563
194.4	51.43	0.002	A	0.9563
166.3	60.14	0.2468	B	0.9563
135.9	73.6	0.0021	A	0.9563
134.5	74.33	0.2132	B	0.9563
113.5	88.08	0.0111	B	0.9563
108.9	91.84	0.086	A	0.9563
103.3	96.78	0.0194	B	0.9563
79.38	126	0.8985	B	0.9563
74.97	133.4	0.0001	A	0.9563
27.27	366.7	0.0047	A	0.9563
26.4	378.8	0.0077	B	0.9563
15.99	625.3	0.0125	A	0.9563
9.653	1036	0.0148	B	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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