NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1947	5.136	0	A₁	0.9097
1946	5.138	35.78	B₁	0.9097
1906	5.247	0	A₁	0.9097
1892	5.285	1067	B₂	0.9097
1888	5.297	31.19	B₁	0.9097
1854	5.395	0	A₂	0.9097
1603	6.239	0	A₂	0.9523
1597	6.263	666.9	B₂	0.9523
1570	6.371	0	A₁	0.9523
1568	6.377	5.561	B₁	0.9523
1492	6.702	67.78	B₁	0.9523
1489	6.715	0	A₁	0.9523
1488	6.72	0	A₂	0.9523
1480	6.759	31.24	B₂	0.9523
1468	6.81	13.77	B₂	0.9523
1467	6.815	0	A₂	0.9523
1466	6.819	10.71	B₁	0.9523
1454	6.876	33.7	B₂	0.9523
1449	6.901	0	A₁	0.9523
1428	7.005	0	A₁	0.9523
1412	7.085	6.312	B₁	0.9523
1399	7.15	0	A₂	0.9523
1392	7.183	0	A₁	0.9523
1392	7.186	0	A₂	0.9523
1383	7.228	543.3	B₂	0.9523
1377	7.261	2.257	B₁	0.9523
1358	7.362	0	A₂	0.9523
1348	7.417	0	A₁	0.9523
1330	7.517	0	A₁	0.9523
1322	7.563	49.06	B₂	0.9523
1320	7.576	0.7588	B₁	0.9523
1315	7.606	7.205	B₁	0.9523
1311	7.629	102.8	B₂	0.9523
1296	7.716	9.796	B₂	0.9523
1287	7.772	107.4	B₁	0.9523
1282	7.803	0	A₁	0.9523
1278	7.825	2.109	B₁	0.9523
1263	7.919	190.4	B₂	0.9523
1254	7.973	0	A₂	0.9523
1244	8.038	0	A₁	0.9523
1215	8.232	0	A₂	0.9523
1205	8.296	0	A₁	0.9523
1192	8.391	0	A₂	0.9523
1176	8.504	173.3	B₁	0.9523
1170	8.547	0	A₁	0.9523
1165	8.587	15.22	B₁	0.9523
1159	8.628	79.49	B₂	0.9523
1133	8.822	0.0325	B₂	0.9523
1122	8.914	13.48	B₂	0.9523
1115	8.972	0	A₂	0.9523
1115	8.972	111.1	B₁	0.9523
1099	9.1	0	A₂	0.9523
1090	9.176	0	A₁	0.9523
1076	9.295	0	A₁	0.9523
1057	9.465	0.8434	B₁	0.9563
1055	9.48	0	A₂	0.9563
1054	9.484	0	A₁	0.9563
1046	9.559	14.3	B₁	0.9563
1037	9.641	10.22	B₂	0.9563
996	10.04	0	A₂	0.9563
978.1	10.22	0	A₁	0.9563
954	10.48	0.1804	B₂	0.9563
947.8	10.55	4.185	B₂	0.9563
942.3	10.61	7.299	B₁	0.9563
837.5	11.94	0	A₂	0.9563
825.4	12.12	0.4625	B₂	0.9563
817.2	12.24	0	A₂	0.9563
816.4	12.25	0.2162	B₁	0.9563
787.5	12.7	0	A₁	0.9563
768.1	13.02	0	A₁	0.9563
743.7	13.45	0	B₂	0.9563
734.5	13.61	0.206	A₁	0.9563
733.6	13.63	0	A₂	0.9563
726.2	13.77	0	B₂	0.9563
726.1	13.77	0	B₁	0.9563
724.2	13.81	45.82	B₁	0.9563
720.2	13.88	14.69	B₂	0.9563
716.2	13.96	0	B₂	0.9563
706.2	14.16	1.616	A₁	0.9563
699.6	14.29	0	A₂	0.9563
696.7	14.35	0	A₂	0.9563
689.5	14.5	0	A₁	0.9563
680.8	14.69	0.3417	A₁	0.9563
678.7	14.73	0	A₂	0.9563
666.9	14.99	0	A₂	0.9563
666.1	15.01	0	B₂	0.9563
663.3	15.08	0	B₁	0.9563
624.8	16.01	0.0389	A₁	0.9563
624.2	16.02	0	A₂	0.9563
621.7	16.09	1.094	B₂	0.9563
618.5	16.17	0	?B	0.9563
617.8	16.19	1.029	?B	0.9563
616.1	16.23	0	B₁	0.9563
614.6	16.27	0	A₂	0.9563
608.6	16.43	0	A₁	0.9563
602.3	16.6	0	A₂	0.9563
602	16.61	0	B₁	0.9563
599.5	16.68	0.5421	A₁	0.9563
575.8	17.37	0	B₂	0.9563
575.6	17.37	0.235	B₂	0.9563
573.6	17.43	0	A₁	0.9563
552.9	18.09	2.441	B₂	0.9563
549.6	18.2	0.0021	B₁	0.9563
547.6	18.26	4.715	B₁	0.9563
545.9	18.32	0.9771	A₁	0.9563
543.6	18.39	0	A₁	0.9563
542.3	18.44	0	A₂	0.9563
520	19.23	46.49	B₁	0.9563
517.8	19.31	20.39	B₂	0.9563
504.1	19.84	0	A₂	0.9563
501.5	19.94	0	A₂	0.9563
494.1	20.24	0	A₂	0.9563
491.2	20.36	0	B₂	0.9563
486.9	20.54	0	B₁	0.9563
475	21.05	0.0102	B₂	0.9563
464.7	21.52	0	A₂	0.9563
463.6	21.57	41.71	B₁	0.9563
459.7	21.76	11.36	B₂	0.9563
444.5	22.5	0	B₂	0.9563
438.9	22.79	0.0036	A₁	0.9563
431	23.2	0	A₁	0.9563
427.3	23.41	0	A₂	0.9563
413.8	24.16	0	A₂	0.9563
410.5	24.36	0.1008	A₁	0.9563
399.7	25.02	0	B₂	0.9563
396.5	25.22	0	B₁	0.9563
392.6	25.47	0	A₁	0.9563
391.2	25.56	0	A₂	0.9563
386.8	25.86	0	B₂	0.9563
383.2	26.09	0	A₂	0.9563
374.7	26.69	1.268	B₂	0.9563
343.6	29.1	0	B₁	0.9563
343.3	29.13	0	B₂	0.9563
327.4	30.55	0.2987	B₁	0.9563
322.1	31.04	0	A₁	0.9563
300.8	33.24	0	B₁	0.9563
292.5	34.18	0.0931	A₁	0.9563
280.8	35.62	0	A₂	0.9563
280.2	35.68	4.732	B₁	0.9563
278.7	35.88	0.7501	B₂	0.9563
250.4	39.94	0.0003	A₁	0.9563
244.2	40.94	0.0736	A₁	0.9563
244	40.98	0	A₁	0.9563
242.9	41.17	0	A₂	0.9563
204.5	48.89	0	B₂	0.9563
202.5	49.37	0	B₁	0.9563
144.9	69.01	0	B₁	0.9563
144.5	69.2	0	B₂	0.9563
128.9	77.59	0.0005	A₁	0.9563
128.2	78	0	A₂	0.9563
84.05	119	0	B₂	0.9563
76.66	130.5	0	?A	0.9563
72.56	137.8	0.0036	?A	0.9563
59.15	169.1	0	B₁	0.9563
24.95	400.8	0	A₂	0.9563
24.31	411.4	0.0281	A₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq int=grid=ultrafine guess=check geom=check
# io (5/13=1,5/22=1012,5/37=1) scf=

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