NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3070	3.257	65.39	A	0.9595
3070	3.258	165.3	A	0.9595
3069	3.258	26	A	0.9595
3069	3.259	53.81	A	0.9595
3069	3.259	44.89	A	0.9595
3058	3.27	26.86	A	0.9595
3058	3.27	7.857	A	0.9595
3052	3.277	13.02	A	0.9595
3052	3.277	0.5007	A	0.9595
3051	3.278	28.97	A	0.9595
3050	3.279	23.55	A	0.9595
3049	3.28	0.1163	A	0.9595
3049	3.28	0.62	A	0.9595
3049	3.28	4.116	A	0.9595
3048	3.281	4.065	A	0.9595
3047	3.282	0.9138	A	0.9595
1640	6.097	0.1271	A	0.9523
1631	6.131	12.23	A	0.9523
1592	6.281	10.98	A	0.9523
1591	6.286	4.43	A	0.9523
1582	6.321	2.365	A	0.9523
1575	6.347	58.49	A	0.9523
1570	6.369	7.348	A	0.9523
1562	6.404	21.7	A	0.9523
1559	6.416	0.1731	A	0.9523
1555	6.43	5.119	A	0.9523
1547	6.464	3.015	A	0.9523
1539	6.498	4.654	A	0.9523
1536	6.511	26.9	A	0.9523
1528	6.545	11.27	A	0.9523
1490	6.713	6.636	A	0.9523
1486	6.732	0.3635	A	0.9523
1480	6.755	0.0116	A	0.9523
1472	6.793	0.6944	A	0.9523
1469	6.808	0.3422	A	0.9523
1463	6.836	42.99	A	0.9523
1455	6.875	8.768	A	0.9523
1450	6.899	5.742	A	0.9523
1443	6.928	12.07	A	0.9523
1441	6.941	0.0004	A	0.9523
1433	6.979	0.4118	A	0.9523
1430	6.994	31.56	A	0.9523
1412	7.082	5.379	A	0.9523
1410	7.091	2.392	A	0.9523
1406	7.113	3.841	A	0.9523
1405	7.118	13.6	A	0.9523
1402	7.134	6.143	A	0.9523
1389	7.198	9.234	A	0.9523
1376	7.269	1.693	A	0.9523
1376	7.27	0.0445	A	0.9523
1374	7.278	0.1906	A	0.9523
1371	7.294	1.527	A	0.9523
1370	7.297	6.004	A	0.9523
1361	7.348	3.647	A	0.9523
1350	7.407	2.038	A	0.9523
1346	7.431	1.123	A	0.9523
1344	7.441	1.73	A	0.9523
1338	7.475	28.25	A	0.9523
1329	7.522	9.943	A	0.9523
1324	7.555	2.378	A	0.9523
1311	7.627	0.6151	A	0.9523
1302	7.683	2.536	A	0.9523
1298	7.707	1.566	A	0.9523
1292	7.738	2.224	A	0.9523
1287	7.772	3.642	A	0.9523
1272	7.861	38.6	A	0.9523
1271	7.865	29.76	A	0.9523
1257	7.953	15.59	A	0.9523
1250	7.997	0.093	A	0.9523
1250	8.002	7.61	A	0.9523
1236	8.091	1.043	A	0.9523
1223	8.179	8.471	A	0.9523
1201	8.328	9.822	A	0.9523
1198	8.346	0.0046	A	0.9523
1191	8.397	1.902	A	0.9523
1184	8.443	0.1874	A	0.9523
1179	8.48	2.587	A	0.9523
1170	8.549	24.32	A	0.9523
1158	8.637	6.182	A	0.9523
1158	8.639	1.129	A	0.9523
1145	8.734	6.545	A	0.9523
1144	8.743	3.214	A	0.9523
1140	8.775	0.1215	A	0.9523
1111	9	11.04	A	0.9523
1109	9.016	11.04	A	0.9523
1092	9.158	21.6	A	0.9523
1090	9.171	1.394	A	0.9523
1062	9.414	9.999	A	0.9563
1046	9.56	3.988	A	0.9563
1012	9.88	9.848	A	0.9563
999.7	10	0.1384	A	0.9563
984	10.16	34.18	A	0.9563
977.6	10.23	1.587	A	0.9563
976.6	10.24	0.3216	A	0.9563
975.7	10.25	10.56	A	0.9563
975.5	10.25	0.2863	A	0.9563
971.2	10.3	0.0836	A	0.9563
969.4	10.32	0.0582	A	0.9563
969.3	10.32	0.1996	A	0.9563
940.9	10.63	18.03	A	0.9563
922.3	10.84	36.07	A	0.9563
911.5	10.97	27.48	A	0.9563
909.7	10.99	88.97	A	0.9563
899.7	11.11	94.09	A	0.9563
893.5	11.19	0.9492	A	0.9563
886.4	11.28	8.838	A	0.9563
882.3	11.33	0.0346	A	0.9563
865.8	11.55	19.09	A	0.9563
848	11.79	9.005	A	0.9563
844.7	11.84	6.298	A	0.9563
829	12.06	4.098	A	0.9563
824	12.14	0.3191	A	0.9563
816.5	12.25	0.8745	A	0.9563
816.1	12.25	1.888	A	0.9563
810.2	12.34	0.0163	A	0.9563
801.8	12.47	2.057	A	0.9563
799.4	12.51	0.5117	A	0.9563
791.2	12.64	0.0006	A	0.9563
785.3	12.73	1.097	A	0.9563
782.8	12.77	27.3	A	0.9563
776.7	12.88	4.556	A	0.9563
776.6	12.88	0.5922	A	0.9563
773.7	12.92	21.17	A	0.9563
769.4	13	0.3347	A	0.9563
764.9	13.07	0.0581	A	0.9563
754.8	13.25	0.8697	A	0.9563
746.4	13.4	3.805	A	0.9563
744.3	13.43	0.0134	A	0.9563
727.6	13.74	2.243	A	0.9563
719.9	13.89	17.98	A	0.9563
719.5	13.9	0.0116	A	0.9563
706.7	14.15	2.285	A	0.9563
696.4	14.36	0.0543	A	0.9563
694.9	14.39	0.1226	A	0.9563
688.4	14.53	0.5554	A	0.9563
673.6	14.84	2.179	A	0.9563
670.4	14.92	10.88	A	0.9563
652.5	15.32	0.0742	A	0.9563
650	15.38	0.0021	A	0.9563
639.2	15.64	2.413	A	0.9563
626.4	15.97	0.0711	A	0.9563
622.6	16.06	0.1388	A	0.9563
613	16.31	0.1089	A	0.9563
611.6	16.35	1.384	A	0.9563
610.9	16.37	0.4297	A	0.9563
604.8	16.54	3.493	A	0.9563
598.4	16.71	0.2737	A	0.9563
598.4	16.71	0.0825	A	0.9563
586.8	17.04	2.308	A	0.9563
574.9	17.4	0.021	A	0.9563
570.9	17.52	8.93	A	0.9563
568.8	17.58	0.013	A	0.9563
562.2	17.79	7.57	A	0.9563
558.8	17.9	0.8809	A	0.9563
554.3	18.04	8.292	A	0.9563
546.9	18.29	0.2857	A	0.9563
545	18.35	0.0052	A	0.9563
534.8	18.7	0.062	A	0.9563
527.6	18.95	0.0462	A	0.9563
508.6	19.66	3.475	A	0.9563
500.7	19.97	0.8031	A	0.9563
492.1	20.32	5.827	A	0.9563
481.4	20.77	0.035	A	0.9563
476.5	20.99	7.888	A	0.9563
471.4	21.21	0.0032	A	0.9563
465.5	21.48	0.053	A	0.9563
455.5	21.96	0.0787	A	0.9563
445.7	22.44	1.038	A	0.9563
397.8	25.14	0.0444	A	0.9563
388.9	25.71	0.1238	A	0.9563
385.6	25.93	0.0571	A	0.9563
385.5	25.94	4.66	A	0.9563
376.7	26.55	0.8058	A	0.9563
375.8	26.61	0.3772	A	0.9563
372.9	26.82	0.2666	A	0.9563
367.1	27.24	0.3094	A	0.9563
349	28.66	0.1084	A	0.9563
345.8	28.92	0.0263	A	0.9563
331.6	30.16	3.44	A	0.9563
326	30.67	0.4032	A	0.9563
322.4	31.02	0.0048	A	0.9563
290.3	34.45	7.265	A	0.9563
272	36.77	0.6839	A	0.9563
271.8	36.79	8.065	A	0.9563
262.6	38.09	1.415	A	0.9563
256.6	38.97	0.7655	A	0.9563
253.8	39.4	0.0516	A	0.9563
239.4	41.78	0.0795	A	0.9563
226.2	44.2	2.952	A	0.9563
223.9	44.67	0.0015	A	0.9563
216.3	46.23	7.141	A	0.9563
194.5	51.42	2.413	A	0.9563
156.4	63.92	0.0128	A	0.9563
154.1	64.9	8.565	A	0.9563
124.1	80.58	0.0402	A	0.9563
114	87.75	0.0029	A	0.9563
110.9	90.13	6.075	A	0.9563
87.76	114	0.2106	A	0.9563
51.32	194.9	0.0912	A	0.9563
49.36	202.6	0.0001	A	0.9563
33.9	295	1.039	A	0.9563

Vibrations

Note(s):

#becke3lyp/4-31G freq geom=check guess=check
# scf=(novaracc,conver=8 int=(grid=ultrafine)

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