NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3097	3.229	110.4	A₁	0.9595
3090	3.236	6.607	B₂	0.9595
3079	3.248	2.381	A₁	0.9595
3062	3.266	6.394	B₂	0.9595
3051	3.278	5.463	A₁	0.9595
3050	3.279	427.9	B₂	0.9595
3048	3.28	163.2	A₁	0.9595
3046	3.283	3.742	B₂	0.9595
3046	3.283	37.08	A₁	0.9595
3028	3.303	5.581	B₂	0.9595
3027	3.304	20.69	A₁	0.9595
3025	3.306	22.45	B₂	0.9595
3025	3.306	89.91	A₁	0.9595
3023	3.308	12.04	B₂	0.9595
3022	3.309	4.075	A₁	0.9595
3021	3.31	2.225	B₂	0.9595
1597	6.263	2.43	A₁	0.9523
1581	6.323	10.35	A₁	0.9523
1577	6.342	3.422	B₂	0.9523
1561	6.406	4.606	A₁	0.9523
1557	6.421	538.7	B₂	0.9523
1544	6.477	83.75	A₁	0.9523
1534	6.517	27.77	A₁	0.9523
1532	6.527	547.5	B₂	0.9523
1507	6.635	52.64	B₂	0.9523
1495	6.69	102.1	B₂	0.9523
1487	6.726	1.429	A₁	0.9523
1484	6.738	444.8	B₂	0.9523
1469	6.807	33.37	B₂	0.9523
1467	6.815	0.864	A₁	0.9523
1447	6.911	0.4354	A₁	0.9523
1443	6.93	115.1	B₂	0.9523
1435	6.969	0.7377	A₁	0.9523
1414	7.072	5.905	B₂	0.9523
1404	7.121	107.4	B₂	0.9523
1397	7.157	78.93	B₂	0.9523
1396	7.165	43.7	A₁	0.9523
1387	7.21	3.519	A₁	0.9523
1383	7.23	1.413	B₂	0.9523
1371	7.293	0.1824	A₁	0.9523
1360	7.355	96.95	B₂	0.9523
1356	7.374	4.244	A₁	0.9523
1346	7.431	188.7	B₂	0.9523
1325	7.549	2.785	A₁	0.9523
1317	7.593	0.4136	B₂	0.9523
1313	7.617	20.45	A₁	0.9523
1304	7.667	123.8	A₁	0.9523
1300	7.695	349	B₂	0.9523
1291	7.745	53.76	A₁	0.9523
1281	7.809	34.16	B₂	0.9523
1276	7.837	24.21	A₁	0.9523
1271	7.869	14.42	A₁	0.9523
1246	8.026	304.3	B₂	0.9523
1236	8.09	3.849	A₁	0.9523
1215	8.23	3.44	A₁	0.9523
1215	8.232	3.09	B₂	0.9523
1203	8.315	5.117	A₁	0.9523
1193	8.381	198.3	B₂	0.9523
1184	8.444	155.4	B₂	0.9523
1178	8.492	0.1717	A₁	0.9523
1171	8.539	10.17	A₁	0.9523
1158	8.633	147.5	B₂	0.9523
1154	8.669	0.1151	A₁	0.9523
1148	8.712	40.87	B₂	0.9523
1131	8.844	447.5	B₂	0.9523
1112	8.989	0.7477	A₁	0.9523
1080	9.262	5.618	A₁	0.9523
1078	9.278	10.49	B₂	0.9523
1072	9.327	1.467	A₁	0.9523
1027	9.733	0.693	A₁	0.9563
1013	9.869	1.471	B₂	0.9563
984.2	10.16	42.75	B₂	0.9563
964.3	10.37	11.7	A₁	0.9563
953.3	10.49	0	A₂	0.9563
945.4	10.58	1.718	B₂	0.9563
938.2	10.66	0	A₂	0.9563
936	10.68	0.4039	B₁	0.9563
924.3	10.82	0	A₂	0.9563
923.7	10.83	1.522	B₁	0.9563
911.6	10.97	0	A₂	0.9563
910.4	10.98	3.63	B₂	0.9563
868.2	11.52	0.877	A₁	0.9563
864.9	11.56	85.57	B₁	0.9563
852.7	11.73	0	A₂	0.9563
843.4	11.86	15.47	B₂	0.9563
825.2	12.12	10.68	B₁	0.9563
821.2	12.18	0	A₂	0.9563
811.6	12.32	0	A₁	0.9563
808.5	12.37	0	A₂	0.9563
804	12.44	10.77	B₁	0.9563
791.3	12.64	13.58	B₁	0.9563
776.7	12.88	61.73	B₁	0.9563
774.1	12.92	0	A₂	0.9563
764.6	13.08	8.171	B₁	0.9563
759.1	13.17	30.4	B₂	0.9563
754.9	13.25	0.1131	A₁	0.9563
752.3	13.29	0	A₂	0.9563
748	13.37	0	A₂	0.9563
744.4	13.43	3.848	B₂	0.9563
731.6	13.67	16.55	B₁	0.9563
730.3	13.69	0.8627	A₁	0.9563
722.3	13.85	0	A₂	0.9563
705.2	14.18	34.63	B₁	0.9563
681.9	14.67	0	A₂	0.9563
673.3	14.85	7.703	B₂	0.9563
659	15.18	1.51	B₁	0.9563
646.6	15.47	1.092	B₂	0.9563
639.8	15.63	0.9998	A₁	0.9563
620.3	16.12	0	A₂	0.9563
609.5	16.41	0.2628	A₁	0.9563
607.4	16.46	0.0223	B₁	0.9563
606.3	16.49	0	A₂	0.9563
593	16.86	12.9	B₂	0.9563
565.8	17.67	9.31	B₂	0.9563
558.1	17.92	5.46	B₁	0.9563
550.5	18.17	0	A₂	0.9563
539.6	18.53	1.914	B₁	0.9563
535.6	18.67	0.0204	A₁	0.9563
527.8	18.95	0.4609	A₁	0.9563
524.5	19.07	0	A₂	0.9563
519.7	19.24	0.5247	B₁	0.9563
504.6	19.82	1.757	B₂	0.9563
487.8	20.5	0.1204	B₂	0.9563
480.1	20.83	0	A₂	0.9563
465.7	21.47	0	A₁	0.9563
461.3	21.68	7.588	B₂	0.9563
437.4	22.86	0	A₂	0.9563
433.2	23.09	3.865	A₁	0.9563
427.5	23.39	1.353	B₁	0.9563
407	24.57	1.59	B₂	0.9563
361.8	27.64	0	A₂	0.9563
358.9	27.86	1.188	A₁	0.9563
343.7	29.09	1.884	B₁	0.9563
333.1	30.02	77.9	B₂	0.9563
314.5	31.8	0	A₂	0.9563
296	33.78	0.7027	B₁	0.9563
289.6	34.53	0	A₂	0.9563
283.7	35.25	10.29	B₂	0.9563
277.4	36.05	0.6815	A₁	0.9563
248.7	40.21	1.584	B₁	0.9563
206.2	48.49	0.0095	B₁	0.9563
195.6	51.13	0	A₂	0.9563
187.6	53.31	1.773	A₁	0.9563
166.3	60.13	0.2889	B₁	0.9563
160.7	62.22	0	A₂	0.9563
108.9	91.84	0	A₂	0.9563
106.3	94.04	1.365	B₁	0.9563
69.93	143	0.0286	B₁	0.9563
42.51	235.3	0	A₂	0.9563
39.6	252.5	0	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