NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	0	A	0.9595
3127	3.198	13.63	A	0.9595
3109	3.216	0	A	0.9595
3108	3.218	6.842	A	0.9595
3081	3.245	0	A	0.9595
3081	3.245	114.3	A	0.9595
3072	3.255	0	A	0.9595
3072	3.255	134.2	A	0.9595
3070	3.258	0	A	0.9595
3070	3.258	31.29	A	0.9595
3062	3.266	25.87	A	0.9595
3062	3.266	0	A	0.9595
3051	3.277	0	A	0.9595
3051	3.277	5.202	A	0.9595
3050	3.279	0	A	0.9595
3050	3.279	8.853	A	0.9595
3048	3.281	0	A	0.9595
3048	3.281	1.47	A	0.9595
1609	6.216	3.854	A	0.9523
1607	6.224	0	A	0.9523
1589	6.294	3.16	A	0.9523
1588	6.296	0	A	0.9523
1577	6.343	0	A	0.9523
1574	6.355	17.47	A	0.9523
1570	6.37	0	A	0.9523
1523	6.566	0	A	0.9523
1520	6.579	8.405	A	0.9523
1492	6.7	0	A	0.9523
1491	6.705	12.65	A	0.9523
1487	6.726	4.601	A	0.9523
1468	6.812	0	A	0.9523
1442	6.936	1.31	A	0.9523
1437	6.957	0	A	0.9523
1420	7.042	1.038	A	0.9523
1419	7.048	0	A	0.9523
1413	7.078	0	A	0.9523
1409	7.1	28.17	A	0.9523
1369	7.303	3.035	A	0.9523
1356	7.376	0	A	0.9523
1351	7.403	5.194	A	0.9523
1339	7.47	7.436	A	0.9523
1334	7.496	0	A	0.9523
1324	7.551	1.327	A	0.9523
1321	7.569	0	A	0.9523
1312	7.621	1.55	A	0.9523
1303	7.677	0	A	0.9523
1271	7.87	2.811	A	0.9523
1267	7.895	0	A	0.9523
1237	8.086	0	A	0.9523
1228	8.146	17.53	A	0.9523
1214	8.238	0	A	0.9523
1207	8.282	1.012	A	0.9523
1200	8.335	0	A	0.9523
1192	8.386	1.386	A	0.9523
1191	8.399	0	A	0.9523
1174	8.517	4.137	A	0.9523
1167	8.57	0	A	0.9523
1159	8.626	2.388	A	0.9523
1159	8.629	0	A	0.9523
1151	8.691	7.081	A	0.9523
1147	8.717	4.462	A	0.9523
1141	8.762	0	A	0.9523
1122	8.911	1.419	A	0.9523
1073	9.322	0	A	0.9523
1043	9.59	0	A	0.9563
1039	9.628	8.565	A	0.9563
1000	10	1.698	A	0.9563
998.3	10.02	0	A	0.9563
995	10.05	1.972	A	0.9563
994.8	10.05	0	A	0.9563
975.6	10.25	0	A	0.9563
972.7	10.28	0.707	A	0.9563
969.5	10.31	0.1988	A	0.9563
963.1	10.38	0	A	0.9563
957.4	10.45	0	A	0.9563
954	10.48	0.8699	A	0.9563
947.5	10.55	4.681	A	0.9563
918.7	10.88	0	A	0.9563
916.4	10.91	50.29	A	0.9563
901.8	11.09	0	A	0.9563
873.1	11.45	0	A	0.9563
870.6	11.49	3.065	A	0.9563
836.3	11.96	0	A	0.9563
835.1	11.97	108.6	A	0.9563
825	12.12	5.746	A	0.9563
808.9	12.36	0	A	0.9563
808.2	12.37	12.48	A	0.9563
799.4	12.51	0	A	0.9563
795.8	12.57	0.7063	A	0.9563
788.7	12.68	0	A	0.9563
785.6	12.73	14.86	A	0.9563
782.4	12.78	0	A	0.9563
751.3	13.31	0	A	0.9563
750.7	13.32	66.09	A	0.9563
747.2	13.38	0	A	0.9563
729.1	13.72	3.281	A	0.9563
710.4	14.08	12.71	A	0.9563
705	14.18	1.005	A	0.9563
703.6	14.21	0	A	0.9563
699.9	14.29	0	A	0.9563
664.1	15.06	0	A	0.9563
641.9	15.58	24.41	A	0.9563
630.5	15.86	0	A	0.9563
627.8	15.93	10.94	A	0.9563
592.9	16.87	0	A	0.9563
571.8	17.49	8.662	A	0.9563
560.1	17.85	0	A	0.9563
545.8	18.32	0.5755	A	0.9563
538.7	18.56	0	A	0.9563
528.5	18.92	0	A	0.9563
525.8	19.02	20.76	A	0.9563
512.8	19.5	2.507	A	0.9563
497.1	20.12	0	A	0.9563
486.4	20.56	1.683	A	0.9563
475	21.05	0	A	0.9563
447.1	22.37	2.069	A	0.9563
433.1	23.09	0.7947	A	0.9563
432.6	23.12	0	A	0.9563
408	24.51	5.062	A	0.9563
396.8	25.2	0	A	0.9563
390.3	25.62	4.292	A	0.9563
389.4	25.68	0	A	0.9563
337.8	29.6	0	A	0.9563
313.8	31.87	0	A	0.9563
288.9	34.61	2.568	A	0.9563
251.6	39.75	0	A	0.9563
241.2	41.46	3.34	A	0.9563
227.7	43.91	0	A	0.9563
224.8	44.48	1.908	A	0.9563
187.2	53.43	0	A	0.9563
156	64.12	0.0639	A	0.9563
132.3	75.59	2.076	A	0.9563
113.4	88.16	0	A	0.9563
88.98	112.4	0	A	0.9563
80.89	123.6	0	A	0.9563
68.71	145.5	0.274	A	0.9563
46.4	215.5	0.0906	A	0.9563
24.72	404.5	0.0598	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