NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3109	3.217	54.98	A₁	0.9595
3101	3.225	8.094	B₂	0.9595
3092	3.234	8.669	A₁	0.9595
3081	3.246	6.664	B₂	0.9595
3073	3.254	0.5254	A₁	0.9595
3072	3.255	179.7	B₂	0.9595
3071	3.256	96.2	A₁	0.9595
3071	3.257	0.0003	A₁	0.9595
3071	3.257	1.138	B₂	0.9595
3055	3.273	3.133	A₁	0.9595
3055	3.273	0.1632	B₂	0.9595
3052	3.276	8.248	B₂	0.9595
3051	3.277	21.56	A₁	0.9595
3050	3.279	0.4941	B₂	0.9595
3048	3.28	2.993	A₁	0.9595
3047	3.281	2.417	B₂	0.9595
1611	6.207	8.235	A₁	0.9523
1602	6.243	3.349	B₂	0.9523
1589	6.295	9.439	B₂	0.9523
1582	6.319	0.259	A₁	0.9523
1577	6.341	6.78	A₁	0.9523
1572	6.361	2.688	A₁	0.9523
1570	6.37	3.393	B₂	0.9523
1557	6.423	1.989	B₂	0.9523
1551	6.449	0.4589	A₁	0.9523
1535	6.513	1.696	B₂	0.9523
1508	6.633	0.0251	B₂	0.9523
1500	6.666	3.829	A₁	0.9523
1480	6.755	0.6177	A₁	0.9523
1474	6.786	4.173	B₂	0.9523
1465	6.826	1.337	B₂	0.9523
1451	6.892	2.791	A₁	0.9523
1443	6.93	3.483	A₁	0.9523
1433	6.977	0.0184	B₂	0.9523
1416	7.061	2.958	B₂	0.9523
1415	7.068	0.1332	A₁	0.9523
1409	7.097	22.08	B₂	0.9523
1395	7.169	11.65	B₂	0.9523
1394	7.171	1.55	A₁	0.9523
1378	7.259	1.05	A₁	0.9523
1375	7.272	1.093	B₂	0.9523
1369	7.307	0.0681	B₂	0.9523
1358	7.363	0.1104	A₁	0.9523
1331	7.512	1.817	A₁	0.9523
1328	7.529	0.0087	A₁	0.9523
1324	7.552	5.385	B₂	0.9523
1313	7.613	0.8835	B₂	0.9523
1312	7.623	10.91	A₁	0.9523
1301	7.686	4.025	B₂	0.9523
1295	7.722	0.9862	A₁	0.9523
1279	7.82	2.04	A₁	0.9523
1273	7.857	0.6998	B₂	0.9523
1261	7.929	0.122	A₁	0.9523
1244	8.04	3.939	A₁	0.9523
1231	8.126	0.0572	A₁	0.9523
1228	8.14	0.869	B₂	0.9523
1210	8.262	3.626	B₂	0.9523
1205	8.298	3.263	A₁	0.9523
1198	8.35	0.1306	B₂	0.9523
1184	8.449	4.639	A₁	0.9523
1177	8.496	0.4984	B₂	0.9523
1173	8.526	4.002	A₁	0.9523
1161	8.616	1.627	A₁	0.9523
1156	8.654	2.268	B₂	0.9523
1151	8.686	2.119	B₂	0.9523
1122	8.912	0.1172	A₁	0.9523
1090	9.171	1.463	A₁	0.9523
1084	9.224	2.673	B₂	0.9523
1078	9.28	0.9971	A₁	0.9523
1030	9.704	0.2937	A₁	0.9563
1019	9.81	7.025	B₂	0.9563
996.2	10.04	0.3678	B₂	0.9563
978.3	10.22	0	A₂	0.9563
977.5	10.23	0.3735	B₁	0.9563
975.2	10.25	0.5131	A₁	0.9563
972.2	10.29	0	A₂	0.9563
967.7	10.33	0	A₂	0.9563
967.3	10.34	1.64	B₁	0.9563
952	10.5	0.0262	B₂	0.9563
945.4	10.58	0	A₂	0.9563
915.3	10.92	1.741	B₂	0.9563
901.6	11.09	64.88	B₁	0.9563
897.3	11.15	0	A₂	0.9563
891.6	11.22	20.07	B₁	0.9563
883.6	11.32	0	A₂	0.9563
874.1	11.44	1.464	A₁	0.9563
845.3	11.83	1.582	B₂	0.9563
828.3	12.07	17.93	B₁	0.9563
825.8	12.11	0	A₂	0.9563
817.7	12.23	0.462	A₁	0.9563
817.5	12.23	47.53	B₁	0.9563
800.6	12.49	52.35	B₁	0.9563
793.5	12.6	0	A₂	0.9563
781.8	12.79	4.95	B₁	0.9563
777.4	12.86	0	A₂	0.9563
763.2	13.1	0.7612	B₂	0.9563
759.6	13.16	0	A₂	0.9563
759.1	13.17	15.07	B₁	0.9563
757.8	13.2	1.05	A₁	0.9563
748.6	13.36	1.732	B₂	0.9563
747.4	13.38	0	A₂	0.9563
736.6	13.58	0.0661	A₁	0.9563
715.6	13.97	24.41	B₁	0.9563
692.5	14.44	0	A₂	0.9563
677.6	14.76	1.018	B₁	0.9563
677.4	14.76	1.076	B₂	0.9563
650.5	15.37	1.342	B₂	0.9563
643	15.55	0.5787	A₁	0.9563
631.1	15.85	0	A₂	0.9563
620.5	16.11	0.0119	B₁	0.9563
612.3	16.33	0.2487	A₁	0.9563
611	16.37	0	A₂	0.9563
595.6	16.79	0.211	B₂	0.9563
566.6	17.65	3.244	B₂	0.9563
562.4	17.78	10.56	B₁	0.9563
555.7	18	0.5545	B₁	0.9563
551.6	18.13	0	A₂	0.9563
538	18.59	0.5587	A₁	0.9563
531.9	18.8	0.3569	A₁	0.9563
529.9	18.87	0	A₂	0.9563
520.6	19.21	0.055	B₁	0.9563
505.4	19.79	2.588	B₂	0.9563
492.7	20.3	0.7617	B₂	0.9563
485.3	20.61	0	A₂	0.9563
467.4	21.4	0.3837	A₁	0.9563
462.8	21.61	1.172	B₂	0.9563
439.2	22.77	1.024	B₁	0.9563
434.8	23	0	A₂	0.9563
433.7	23.06	0.7447	A₁	0.9563
409.7	24.41	0.2698	B₂	0.9563
368.3	27.15	0	A₂	0.9563
360.6	27.74	0.0208	A₁	0.9563
342.9	29.16	0.7965	B₁	0.9563
339.8	29.43	1.933	B₂	0.9563
321.5	31.1	0	A₂	0.9563
304	32.89	0.7458	B₁	0.9563
290.4	34.44	0	A₂	0.9563
287.8	34.75	0.0043	B₂	0.9563
277.4	36.05	0.494	A₁	0.9563
250.2	39.97	3.054	B₁	0.9563
213.3	46.88	0.0041	B₁	0.9563
200.1	49.98	0	A₂	0.9563
187.9	53.21	0.7464	A₁	0.9563
171	58.47	0.5852	B₁	0.9563
157.7	63.42	0	A₂	0.9563
111.1	90	0	A₂	0.9563
107.4	93.11	2.841	B₁	0.9563
70.85	141.1	0.0803	B₁	0.9563
41.84	239	0	A₂	0.9563
41.15	243	0.2428	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/chkbas scfcyc=256 freq
# guess=check geom=check

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