NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3115	3.21	4.04	A	0.9595
3099	3.227	4.338	A	0.9595
3097	3.229	31.84	A	0.9595
3092	3.234	29.56	A	0.9595
3081	3.245	54.72	A	0.9595
3080	3.247	42.48	A	0.9595
3075	3.252	34.41	A	0.9595
3071	3.256	39.58	A	0.9595
3071	3.257	47.23	A	0.9595
3069	3.258	34.16	A	0.9595
3067	3.26	18.2	A	0.9595
3062	3.266	10.62	A	0.9595
3061	3.267	9.037	A	0.9595
3056	3.272	5.769	A	0.9595
3053	3.276	8.678	A	0.9595
3051	3.278	0.1819	A	0.9595
3051	3.278	12.29	A	0.9595
3048	3.281	0.282	A	0.9595
3047	3.282	1.22	A	0.9595
1594	6.273	0.9483	A	0.9523
1589	6.292	1.329	A	0.9523
1589	6.294	7.564	A	0.9523
1583	6.317	0.7291	A	0.9523
1571	6.364	0.6492	A	0.9523
1545	6.47	9.352	A	0.9523
1533	6.524	1.023	A	0.9523
1531	6.531	0.0725	A	0.9523
1516	6.596	1.04	A	0.9523
1511	6.62	3.347	A	0.9523
1501	6.66	3.793	A	0.9523
1481	6.751	20.63	A	0.9523
1478	6.766	1.508	A	0.9523
1456	6.87	12.58	A	0.9523
1452	6.886	11.4	A	0.9523
1437	6.959	4.565	A	0.9523
1427	7.008	3.927	A	0.9523
1421	7.038	0.3523	A	0.9523
1415	7.068	5.598	A	0.9523
1406	7.11	3.902	A	0.9523
1379	7.252	3.155	A	0.9523
1375	7.275	1.792	A	0.9523
1356	7.374	2.324	A	0.9523
1347	7.424	0.7637	A	0.9523
1333	7.5	4.747	A	0.9523
1322	7.566	2.427	A	0.9523
1319	7.58	1.344	A	0.9523
1306	7.659	0.6649	A	0.9523
1301	7.686	1.783	A	0.9523
1290	7.754	1.501	A	0.9523
1287	7.771	4.332	A	0.9523
1275	7.842	0.5974	A	0.9523
1266	7.897	1.019	A	0.9523
1245	8.034	1.251	A	0.9523
1234	8.101	1.792	A	0.9523
1226	8.155	3.091	A	0.9523
1215	8.23	2.111	A	0.9523
1206	8.293	2.421	A	0.9523
1193	8.381	0.7402	A	0.9523
1192	8.391	5.971	A	0.9523
1181	8.464	0.4627	A	0.9523
1176	8.506	1.354	A	0.9523
1170	8.547	0.318	A	0.9523
1162	8.603	0.5139	A	0.9523
1153	8.672	2.215	A	0.9523
1149	8.703	2.058	A	0.9523
1138	8.785	1.073	A	0.9523
1102	9.072	0.5148	A	0.9523
1089	9.179	0.1468	A	0.9523
1086	9.211	1.742	A	0.9523
1054	9.483	0.0522	A	0.9563
1041	9.602	4.476	A	0.9563
1034	9.669	2.947	A	0.9563
996.5	10.04	0.2051	A	0.9563
993.3	10.07	0.5586	A	0.9563
985.2	10.15	0.0141	A	0.9563
981.7	10.19	1.217	A	0.9563
970.4	10.3	0.3059	A	0.9563
969.9	10.31	0.0572	A	0.9563
966.7	10.34	0.8546	A	0.9563
956.6	10.45	0.3906	A	0.9563
942.4	10.61	4.357	A	0.9563
915.7	10.92	7.376	A	0.9563
903.7	11.07	12.32	A	0.9563
896.8	11.15	6.637	A	0.9563
889.5	11.24	18.23	A	0.9563
880.4	11.36	14.63	A	0.9563
874.9	11.43	5.922	A	0.9563
873.7	11.45	5.627	A	0.9563
866.9	11.54	0.5694	A	0.9563
851.3	11.75	3.863	A	0.9563
847.8	11.8	49.48	A	0.9563
823.1	12.15	0.8823	A	0.9563
809.4	12.36	5.738	A	0.9563
804	12.44	30.75	A	0.9563
787.8	12.69	12.01	A	0.9563
778.6	12.84	1.661	A	0.9563
773.6	12.93	1.656	A	0.9563
770.9	12.97	2.659	A	0.9563
765.3	13.07	1.764	A	0.9563
746.5	13.4	41.2	A	0.9563
746.5	13.4	53.69	A	0.9563
743.1	13.46	4.771	A	0.9563
741.7	13.48	0.4699	A	0.9563
732	13.66	1.118	A	0.9563
722.5	13.84	0.418	A	0.9563
718.2	13.92	0.092	A	0.9563
684	14.62	2.126	A	0.9563
671.8	14.89	4.578	A	0.9563
663.4	15.07	2.399	A	0.9563
649.1	15.41	5.839	A	0.9563
628.6	15.91	0.1465	A	0.9563
611.6	16.35	1.389	A	0.9563
585	17.09	0.8326	A	0.9563
577.8	17.31	1.748	A	0.9563
565.2	17.69	1.133	A	0.9563
551.7	18.13	1.568	A	0.9563
541.9	18.45	1.919	A	0.9563
536.9	18.63	9.016	A	0.9563
529.2	18.9	4.389	A	0.9563
521.1	19.19	2.098	A	0.9563
518.4	19.29	0.1469	A	0.9563
507.4	19.71	0.9156	A	0.9563
494.9	20.21	4.241	A	0.9563
486.9	20.54	0.3807	A	0.9563
475	21.05	4.221	A	0.9563
442.9	22.58	1.511	A	0.9563
439.2	22.77	3.634	A	0.9563
424.3	23.57	1.765	A	0.9563
415.5	24.06	0.5293	A	0.9563
411.6	24.3	1.156	A	0.9563
368.9	27.11	0.9087	A	0.9563
345	28.98	0.7235	A	0.9563
335.1	29.84	1.144	A	0.9563
315.7	31.67	0.7228	A	0.9563
309.9	32.27	0.8287	A	0.9563
267.5	37.38	0.0486	A	0.9563
242.9	41.17	1.056	A	0.9563
236.7	42.25	2.908	A	0.9563
210.9	47.41	0.1014	A	0.9563
204.6	48.89	0.3234	A	0.9563
182.6	54.76	1.051	A	0.9563
168	59.54	0.4023	A	0.9563
136.7	73.14	0.0238	A	0.9563
125.5	79.67	0.0472	A	0.9563
110.4	90.59	0.0437	A	0.9563
80.12	124.8	0.0306	A	0.9563
63.51	157.5	0.1689	A	0.9563
55.48	180.2	0.4583	A	0.9563
32.46	308	0.1145	A	0.9563
28.85	346.6	0.0022	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