NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3122	3.203	10.84	A	0.9595
3115	3.21	16.65	A	0.9595
3103	3.222	4.348	A	0.9595
3091	3.235	25.14	A	0.9595
3083	3.243	60.48	A	0.9595
3081	3.245	70.58	A	0.9595
3078	3.249	58.54	A	0.9595
3071	3.256	9.601	A	0.9595
3068	3.26	28.83	A	0.9595
3064	3.263	19.47	A	0.9595
3063	3.265	11.64	A	0.9595
3056	3.272	16.63	A	0.9595
3056	3.272	33.87	A	0.9595
3053	3.276	1.504	A	0.9595
3053	3.276	0.6493	A	0.9595
3051	3.278	0.1198	A	0.9595
3049	3.28	0.1302	A	0.9595
3048	3.28	6.584	A	0.9595
3046	3.283	6.274	A	0.9595
1605	6.23	2.595	A	0.9523
1588	6.296	3.1	A	0.9523
1576	6.344	0.9134	A	0.9523
1573	6.356	0.4824	A	0.9523
1568	6.378	0.545	A	0.9523
1542	6.486	8.932	A	0.9523
1534	6.521	2.913	A	0.9523
1526	6.555	0.344	A	0.9523
1520	6.579	3.474	A	0.9523
1503	6.653	9.454	A	0.9523
1494	6.694	1.738	A	0.9523
1482	6.749	6.491	A	0.9523
1473	6.787	11.76	A	0.9523
1464	6.831	13.74	A	0.9523
1458	6.858	8.336	A	0.9523
1436	6.962	1.427	A	0.9523
1427	7.009	3.832	A	0.9523
1419	7.048	1.999	A	0.9523
1411	7.085	3.031	A	0.9523
1397	7.16	0.6697	A	0.9523
1380	7.245	2.6	A	0.9523
1375	7.275	3.583	A	0.9523
1370	7.297	0.4308	A	0.9523
1353	7.391	1.996	A	0.9523
1340	7.461	1.13	A	0.9523
1325	7.545	1.379	A	0.9523
1323	7.561	1.46	A	0.9523
1314	7.609	0.9576	A	0.9523
1296	7.719	0.7512	A	0.9523
1291	7.743	0.6846	A	0.9523
1282	7.8	2.192	A	0.9523
1271	7.868	0.3977	A	0.9523
1262	7.925	12.35	A	0.9523
1258	7.951	3.681	A	0.9523
1240	8.067	0.1161	A	0.9523
1234	8.102	2.393	A	0.9523
1223	8.18	1.545	A	0.9523
1213	8.244	1.913	A	0.9523
1196	8.36	0.7173	A	0.9523
1185	8.438	2.486	A	0.9523
1181	8.47	0.2563	A	0.9523
1176	8.502	1.113	A	0.9523
1166	8.579	3.305	A	0.9523
1164	8.589	1.919	A	0.9523
1163	8.6	1.973	A	0.9523
1142	8.755	0.7376	A	0.9523
1140	8.773	1.549	A	0.9523
1113	8.984	1.036	A	0.9523
1095	9.134	0.1155	A	0.9523
1084	9.222	0.8495	A	0.9523
1035	9.666	0.5614	A	0.9563
1031	9.701	5.214	A	0.9563
1007	9.931	1.815	A	0.9563
1004	9.958	0.7888	A	0.9563
987.2	10.13	0.0055	A	0.9563
986.4	10.14	0.2852	A	0.9563
978.8	10.22	0.0508	A	0.9563
977.7	10.23	2.009	A	0.9563
954.8	10.47	2.856	A	0.9563
953	10.49	5.371	A	0.9563
944.4	10.59	1.226	A	0.9563
936.9	10.67	3.059	A	0.9563
916.5	10.91	0.7074	A	0.9563
903.4	11.07	8.198	A	0.9563
889.7	11.24	3.966	A	0.9563
884.3	11.31	59.06	A	0.9563
877.5	11.4	15.25	A	0.9563
876.2	11.41	6.54	A	0.9563
863.9	11.58	6.554	A	0.9563
859	11.64	8.67	A	0.9563
845.9	11.82	2.796	A	0.9563
841.9	11.88	14.55	A	0.9563
837.6	11.94	2.517	A	0.9563
819	12.21	6.872	A	0.9563
804.2	12.44	1.202	A	0.9563
802.8	12.46	3.387	A	0.9563
786.2	12.72	8.345	A	0.9563
779.6	12.83	4.67	A	0.9563
769.7	12.99	8.066	A	0.9563
761	13.14	2.642	A	0.9563
754.6	13.25	1.584	A	0.9563
747.2	13.38	7.052	A	0.9563
745.4	13.42	38.89	A	0.9563
740.8	13.5	44.46	A	0.9563
731.1	13.68	10.94	A	0.9563
717.9	13.93	14.13	A	0.9563
714.2	14	0.8266	A	0.9563
684.8	14.6	0.3208	A	0.9563
659	15.17	7.439	A	0.9563
657.7	15.2	6.444	A	0.9563
638.6	15.66	3.361	A	0.9563
630.3	15.87	0.6508	A	0.9563
626.8	15.95	2.98	A	0.9563
604.6	16.54	0.6611	A	0.9563
592.2	16.89	6.508	A	0.9563
582.1	17.18	3.941	A	0.9563
577.1	17.33	5.116	A	0.9563
552	18.12	0.4361	A	0.9563
546.4	18.3	2.852	A	0.9563
531.1	18.83	3.275	A	0.9563
523.5	19.1	1.337	A	0.9563
522.3	19.15	0.4036	A	0.9563
513.7	19.47	2.143	A	0.9563
494.6	20.22	0.3862	A	0.9563
468.3	21.35	9.419	A	0.9563
458.5	21.81	2.542	A	0.9563
453.9	22.03	6.104	A	0.9563
445.8	22.43	0.6369	A	0.9563
420.4	23.79	4.388	A	0.9563
399.3	25.05	0.5882	A	0.9563
353.6	28.28	0.6719	A	0.9563
340.4	29.38	0.5854	A	0.9563
329.1	30.39	0.3867	A	0.9563
323.9	30.87	0.4327	A	0.9563
311.9	32.06	0.2407	A	0.9563
297	33.67	0.9274	A	0.9563
284.1	35.2	0.258	A	0.9563
257.5	38.83	0.3084	A	0.9563
244.4	40.92	0.1106	A	0.9563
232.9	42.94	1.053	A	0.9563
197.2	50.7	0.4314	A	0.9563
179	55.85	0.8832	A	0.9563
162.6	61.49	0.0294	A	0.9563
133.4	74.96	0.1185	A	0.9563
124.2	80.54	0.0431	A	0.9563
97.83	102.2	0.1437	A	0.9563
81.2	123.2	0.1128	A	0.9563
72.07	138.8	0.276	A	0.9563
49.79	200.8	0.1681	A	0.9563
44.35	225.5	0.3228	A	0.9563
26.67	374.9	0.0281	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