NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3141	3.184	3.852	A	0.9595
3108	3.218	6.924	A	0.9595
3107	3.219	43.24	A	0.9595
3091	3.236	2.542	A	0.9595
3084	3.243	66.29	A	0.9595
3081	3.246	45.55	A	0.9595
3072	3.255	45.03	A	0.9595
3071	3.256	59.16	A	0.9595
3070	3.257	18.93	A	0.9595
3068	3.26	25.22	A	0.9595
3062	3.266	11.4	A	0.9595
3057	3.272	18.03	A	0.9595
3056	3.273	9.724	A	0.9595
3053	3.275	7.612	A	0.9595
3052	3.276	9.782	A	0.9595
3051	3.277	5.136	A	0.9595
3049	3.28	4.608	A	0.9595
3049	3.28	1.538	A	0.9595
3046	3.283	2.845	A	0.9595
1599	6.253	3.333	A	0.9523
1593	6.279	2.225	A	0.9523
1587	6.3	2.254	A	0.9523
1566	6.385	2.897	A	0.9523
1564	6.392	1.184	A	0.9523
1539	6.499	6.101	A	0.9523
1532	6.527	4.851	A	0.9523
1527	6.55	0.0666	A	0.9523
1521	6.573	8.185	A	0.9523
1508	6.631	3.293	A	0.9523
1492	6.702	7.963	A	0.9523
1485	6.734	1.159	A	0.9523
1476	6.774	17.72	A	0.9523
1463	6.836	0.1203	A	0.9523
1453	6.88	5.607	A	0.9523
1436	6.962	9.182	A	0.9523
1423	7.028	2.121	A	0.9523
1418	7.052	3.128	A	0.9523
1417	7.06	3.29	A	0.9523
1394	7.174	1.486	A	0.9523
1384	7.223	1.018	A	0.9523
1365	7.327	0.8803	A	0.9523
1363	7.335	1.827	A	0.9523
1349	7.412	2.557	A	0.9523
1342	7.451	4.254	A	0.9523
1328	7.532	1.334	A	0.9523
1323	7.556	0.8268	A	0.9523
1314	7.61	2.457	A	0.9523
1306	7.659	1.889	A	0.9523
1293	7.736	0.1728	A	0.9523
1281	7.805	0.4841	A	0.9523
1279	7.821	2.123	A	0.9523
1263	7.92	4.157	A	0.9523
1255	7.966	5.277	A	0.9523
1235	8.098	3.29	A	0.9523
1221	8.192	1.919	A	0.9523
1216	8.226	4.798	A	0.9523
1202	8.32	3.446	A	0.9523
1200	8.33	2.937	A	0.9523
1189	8.41	1.261	A	0.9523
1184	8.443	0.5773	A	0.9523
1172	8.531	1.801	A	0.9523
1166	8.577	0.5587	A	0.9523
1161	8.61	0.9601	A	0.9523
1159	8.628	6.529	A	0.9523
1147	8.717	0.2839	A	0.9523
1143	8.747	0.0199	A	0.9523
1128	8.862	1.251	A	0.9523
1097	9.12	1.211	A	0.9523
1070	9.348	1.946	A	0.9523
1052	9.507	2.257	A	0.9563
1037	9.644	1.902	A	0.9563
1009	9.915	1.997	A	0.9563
999.3	10.01	0.9424	A	0.9563
993.2	10.07	1.897	A	0.9563
984.5	10.16	0.0033	A	0.9563
972.3	10.29	0.381	A	0.9563
965.1	10.36	0.4088	A	0.9563
960.7	10.41	1.768	A	0.9563
951.1	10.51	5.233	A	0.9563
949.3	10.53	0.3346	A	0.9563
946.3	10.57	0.1595	A	0.9563
932	10.73	1.342	A	0.9563
905.3	11.05	19.84	A	0.9563
897.5	11.14	0.6834	A	0.9563
894.5	11.18	12.58	A	0.9563
878.9	11.38	30.56	A	0.9563
870.6	11.49	2.996	A	0.9563
868.5	11.51	11.38	A	0.9563
858.5	11.65	1.326	A	0.9563
844.7	11.84	1.479	A	0.9563
835.8	11.96	57.17	A	0.9563
822.3	12.16	16.87	A	0.9563
816.3	12.25	3.908	A	0.9563
799.2	12.51	3.932	A	0.9563
791.1	12.64	4.851	A	0.9563
789.1	12.67	2.263	A	0.9563
784.5	12.75	1.093	A	0.9563
775	12.9	3.53	A	0.9563
759.7	13.16	3.428	A	0.9563
754.7	13.25	3.571	A	0.9563
750.8	13.32	8.607	A	0.9563
746	13.4	39.04	A	0.9563
739.6	13.52	55.08	A	0.9563
731.6	13.67	6.795	A	0.9563
715.3	13.98	1.008	A	0.9563
699.9	14.29	0.1676	A	0.9563
696.2	14.36	2.667	A	0.9563
649.4	15.4	5.379	A	0.9563
647.5	15.45	8.568	A	0.9563
643.4	15.54	1.429	A	0.9563
628.5	15.91	3.693	A	0.9563
614.2	16.28	0.4107	A	0.9563
602.7	16.59	0.7931	A	0.9563
593.8	16.84	2.579	A	0.9563
576.9	17.33	4.896	A	0.9563
563.7	17.74	0.3227	A	0.9563
554.6	18.03	1.185	A	0.9563
533.6	18.74	3.901	A	0.9563
529	18.9	0.2234	A	0.9563
525.6	19.02	12.49	A	0.9563
515.1	19.41	0.3015	A	0.9563
501.2	19.95	0.7555	A	0.9563
493.2	20.27	2.258	A	0.9563
486.8	20.54	1.027	A	0.9563
467.9	21.37	0.5899	A	0.9563
462.1	21.64	10.33	A	0.9563
437.2	22.87	1.122	A	0.9563
424.4	23.56	0.0644	A	0.9563
415	24.1	1.153	A	0.9563
409.2	24.44	1.007	A	0.9563
342.1	29.23	0.1131	A	0.9563
333.6	29.98	1.82	A	0.9563
326.9	30.59	0.4196	A	0.9563
292.8	34.15	1.488	A	0.9563
286.6	34.9	1.817	A	0.9563
277.4	36.05	1.654	A	0.9563
264.4	37.82	0.6396	A	0.9563
253.1	39.51	0.1586	A	0.9563
224.9	44.47	0.1216	A	0.9563
204.7	48.86	0.0189	A	0.9563
198.9	50.28	0.3799	A	0.9563
161.8	61.82	0.664	A	0.9563
135.7	73.68	0.211	A	0.9563
116.8	85.6	0.1006	A	0.9563
109	91.77	0.2303	A	0.9563
75.38	132.7	0.0449	A	0.9563
61.99	161.3	0.279	A	0.9563
55.33	180.7	0.4421	A	0.9563
40.11	249.3	0.1165	A	0.9563
23.15	432	0.0061	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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