NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3124	3.201	0.1412	A	0.9595
3124	3.201	1.241	B	0.9595
3106	3.22	0.3719	B	0.9595
3106	3.22	2.473	A	0.9595
3103	3.223	1.524	A	0.9595
3102	3.224	0.8988	B	0.9595
3102	3.224	0.6321	A	0.9595
3101	3.224	0.0152	B	0.9595
3100	3.226	0.842	A	0.9595
3099	3.226	0.2202	B	0.9595
3099	3.227	0.3591	A	0.9595
3099	3.227	1.033	B	0.9595
3090	3.237	0.4277	A	0.9595
3089	3.237	1.025	B	0.9595
3086	3.24	0.1291	A	0.9595
3086	3.241	1.625	A	0.9595
3085	3.241	0.4248	B	0.9595
3085	3.241	0.3732	B	0.9595
3085	3.241	2.674	A	0.9595
3084	3.242	0.0085	B	0.9595
1591	6.284	20.77	A	0.9523
1570	6.368	3.613	B	0.9523
1561	6.405	16.39	A	0.9523
1552	6.444	268.1	A	0.9523
1542	6.483	313.8	A	0.9523
1542	6.486	115.7	B	0.9523
1536	6.51	50.26	A	0.9523
1526	6.554	944.1	A	0.9523
1520	6.58	49.84	B	0.9523
1507	6.634	3.679	B	0.9523
1505	6.643	1.073	B	0.9523
1498	6.676	231.9	B	0.9523
1490	6.711	22.52	A	0.9523
1482	6.746	25.08	B	0.9523
1481	6.753	8.43	A	0.9523
1474	6.783	59.13	A	0.9523
1466	6.82	37.68	B	0.9523
1460	6.849	26.22	A	0.9523
1459	6.854	82.5	B	0.9523
1453	6.884	0.1237	A	0.9523
1445	6.922	0.3373	B	0.9523
1439	6.948	99.54	A	0.9523
1428	7.003	16.94	A	0.9523
1426	7.012	2.113	B	0.9523
1419	7.046	5.822	B	0.9523
1419	7.049	46.17	A	0.9523
1408	7.103	5.144	A	0.9523
1407	7.105	30.2	B	0.9523
1394	7.172	47.44	A	0.9523
1394	7.173	3.294	B	0.9523
1377	7.264	28.21	B	0.9523
1371	7.292	64.51	A	0.9523
1369	7.306	13.92	B	0.9523
1367	7.314	26.62	A	0.9523
1363	7.335	23.63	A	0.9523
1361	7.347	108.1	B	0.9523
1350	7.407	659.3	A	0.9523
1350	7.41	421.7	B	0.9523
1339	7.47	36.41	A	0.9523
1335	7.491	4.029	B	0.9523
1327	7.534	428.7	A	0.9523
1323	7.556	3.549	B	0.9523
1310	7.636	5.026	A	0.9523
1298	7.706	63.94	B	0.9523
1292	7.74	29.91	B	0.9523
1276	7.84	26.93	B	0.9523
1270	7.875	509.7	A	0.9523
1262	7.927	14.52	A	0.9523
1238	8.078	58.51	A	0.9523
1232	8.114	17.61	B	0.9523
1229	8.135	10.24	A	0.9523
1228	8.142	7.862	B	0.9523
1224	8.17	15.33	B	0.9523
1216	8.226	17.07	A	0.9523
1215	8.23	1.907	B	0.9523
1209	8.272	99.59	A	0.9523
1194	8.375	0.186	B	0.9523
1181	8.465	306.3	A	0.9523
1180	8.478	57.47	B	0.9523
1176	8.505	3.919	A	0.9523
1160	8.619	0.8432	B	0.9523
1158	8.638	5.692	A	0.9523
1150	8.694	5.705	B	0.9523
1148	8.712	2.068	A	0.9523
1141	8.764	35.89	A	0.9523
1140	8.774	9.194	B	0.9523
1128	8.862	8.619	B	0.9523
1100	9.091	198.2	B	0.9523
1093	9.145	0.3116	A	0.9523
1043	9.588	143.5	A	0.9563
1033	9.68	1.059	B	0.9563
1030	9.713	8.812	A	0.9563
1013	9.869	0.4262	B	0.9563
1013	9.874	0.0892	B	0.9563
1005	9.949	0	A	0.9563
1003	9.975	0	A	0.9563
997.4	10.03	0.0853	B	0.9563
992.9	10.07	0.8823	B	0.9563
992.4	10.08	0.8797	A	0.9563
985.6	10.15	0	A	0.9563
985.3	10.15	0	A	0.9563
984.4	10.16	11.51	B	0.9563
974.9	10.26	12.19	B	0.9563
934.6	10.7	1.534	B	0.9563
917.1	10.9	107.6	B	0.9563
916.2	10.91	0	A	0.9563
905.4	11.04	104.2	B	0.9563
903.1	11.07	0	A	0.9563
900.6	11.1	0.8383	B	0.9563
895.7	11.16	0.0511	A	0.9563
880.3	11.36	22.05	B	0.9563
876.5	11.41	82	B	0.9563
851.2	11.75	0	A	0.9563
849.5	11.77	0	A	0.9563
821.9	12.17	1.882	B	0.9563
807.7	12.38	8.624	B	0.9563
796.4	12.56	0	A	0.9563
795.6	12.57	30.8	A	0.9563
793.4	12.6	1.582	B	0.9563
793.4	12.6	0	A	0.9563
793.2	12.61	4.186	A	0.9563
784.6	12.75	2.696	A	0.9563
776.2	12.88	49.25	B	0.9563
772.3	12.95	4.692	B	0.9563
771.4	12.96	0.4269	B	0.9563
763.9	13.09	0.0027	B	0.9563
762.9	13.11	0	B	0.9563
755.2	13.24	0	A	0.9563
744.6	13.43	2.1	B	0.9563
740.6	13.5	0	A	0.9563
731.2	13.68	16.49	A	0.9563
730.2	13.7	0.9848	B	0.9563
712	14.04	0.0832	B	0.9563
707.6	14.13	2.09	A	0.9563
687.2	14.55	0.5693	B	0.9563
675.9	14.8	1.734	A	0.9563
674.2	14.83	0.7187	B	0.9563
671.1	14.9	0.1495	A	0.9563
660.1	15.15	0	A	0.9563
642.7	15.56	0	A	0.9563
636.9	15.7	1.032	B	0.9563
633.8	15.78	0.0889	B	0.9563
631.2	15.84	0.6029	B	0.9563
628.3	15.92	0	A	0.9563
622.2	16.07	0.1429	B	0.9563
618.8	16.16	1.34	A	0.9563
602.3	16.6	10.57	A	0.9563
584.6	17.11	0.2169	B	0.9563
563.4	17.75	35.17	B	0.9563
557.8	17.93	0.1478	B	0.9563
542.8	18.42	1.219	A	0.9563
533.5	18.74	0	A	0.9563
531.3	18.82	0.3551	B	0.9563
526.5	18.99	14.42	B	0.9563
524.9	19.05	1.82	A	0.9563
518.5	19.29	2.035	B	0.9563
512.6	19.51	0	A	0.9563
507.9	19.69	7.99	A	0.9563
504.7	19.81	0	A	0.9563
494.3	20.23	0.1137	B	0.9563
471.1	21.22	16.5	A	0.9563
464.4	21.53	0.0179	B	0.9563
453.5	22.05	0	A	0.9563
446.8	22.38	0.3305	B	0.9563
439.9	22.73	0	A	0.9563
438.8	22.79	4.732	B	0.9563
429.5	23.28	0.1883	B	0.9563
414.6	24.12	0.3089	A	0.9563
405.6	24.65	0.7576	B	0.9563
395.3	25.3	0.3362	A	0.9563
376	26.6	6.801	A	0.9563
372.7	26.83	0.0539	B	0.9563
360.8	27.72	0.1693	?A	0.9563
360.7	27.73	5.899	?A	0.9563
346.2	28.89	8.852	B	0.9563
330.9	30.22	0	A	0.9563
305	32.79	0.3427	B	0.9563
300.9	33.24	0	A	0.9563
294.3	33.98	0.103	B	0.9563
286.4	34.91	1.006	B	0.9563
285.2	35.07	0	A	0.9563
274.1	36.49	0	A	0.9563
250.9	39.86	0.024	B	0.9563
224.2	44.6	0.0118	B	0.9563
217.7	45.93	0.0082	B	0.9563
198.2	50.46	0	A	0.9563
178.3	56.07	0.4349	A	0.9563
174.4	57.34	0.0581	B	0.9563
162.2	61.66	0	A	0.9563
133.2	75.07	17.87	B	0.9563
111.9	89.34	0.0516	B	0.9563
103.8	96.37	0	A	0.9563
95.56	104.6	4.967	B	0.9563
92.87	107.7	0.1454	B	0.9563
88.1	113.5	0	A	0.9563
55.92	178.8	0.0862	B	0.9563
22.96	435.5	1.611	B	0.9563
21.14	473	0	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=128 freq guess=(check) geom=check

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