NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3061	3.266	0	A_G	0.9595
3061	3.267	894.2	B_U	0.9595
3056	3.272	0	A_G	0.9595
3056	3.273	260	B_U	0.9595
3048	3.281	99.98	B_U	0.9595
3048	3.281	0	A_G	0.9595
3040	3.289	0	A_G	0.9595
3040	3.289	144.2	B_U	0.9595
3037	3.292	0	A_G	0.9595
3037	3.292	116.7	B_U	0.9595
3036	3.294	10.32	B_U	0.9595
3036	3.294	0	A_G	0.9595
3034	3.296	0	A_G	0.9595
3034	3.297	4.223	B_U	0.9595
3033	3.297	15.65	B_U	0.9595
3033	3.298	0	A_G	0.9595
3031	3.3	0	A_G	0.9595
3031	3.3	0.0811	B_U	0.9595
3028	3.303	0	A_G	0.9595
3028	3.303	276.2	B_U	0.9595
1600	6.25	0	A_G	0.9523
1600	6.252	27.94	B_U	0.9523
1582	6.32	241.8	B_U	0.9523
1580	6.327	0	A_G	0.9523
1563	6.399	0	A_G	0.9523
1554	6.435	220.5	B_U	0.9523
1552	6.442	0	A_G	0.9523
1546	6.468	95.78	B_U	0.9523
1544	6.477	0	A_G	0.9523
1539	6.497	380.8	B_U	0.9523
1531	6.533	0	A_G	0.9523
1527	6.548	353.5	B_U	0.9523
1526	6.551	0	A_G	0.9523
1525	6.556	224	B_U	0.9523
1514	6.606	0	A_G	0.9523
1507	6.634	225.7	B_U	0.9523
1503	6.651	0	A_G	0.9523
1482	6.749	0	A_G	0.9523
1481	6.751	26.2	B_U	0.9523
1473	6.788	579.6	B_U	0.9523
1454	6.875	0	A_G	0.9523
1453	6.883	0	A_G	0.9523
1452	6.886	7.979	B_U	0.9523
1446	6.916	0	A_G	0.9523
1440	6.943	27.19	B_U	0.9523
1432	6.983	0	A_G	0.9523
1429	6.996	81.88	B_U	0.9523
1418	7.053	142.7	B_U	0.9523
1416	7.062	0	A_G	0.9523
1408	7.103	0	A_G	0.9523
1405	7.116	8.508	B_U	0.9523
1400	7.142	160.8	B_U	0.9523
1392	7.185	44.01	B_U	0.9523
1391	7.188	0	A_G	0.9523
1383	7.232	132.9	B_U	0.9523
1379	7.254	0	A_G	0.9523
1378	7.258	0	A_G	0.9523
1374	7.276	1.202	B_U	0.9523
1370	7.3	0	A_G	0.9523
1365	7.327	32.97	B_U	0.9523
1362	7.343	0	A_G	0.9523
1358	7.365	0.0745	B_U	0.9523
1352	7.395	0	A_G	0.9523
1346	7.43	129.9	B_U	0.9523
1343	7.444	0	A_G	0.9523
1341	7.457	0	A_G	0.9523
1338	7.472	212	B_U	0.9523
1329	7.526	20.18	B_U	0.9523
1321	7.568	153.6	B_U	0.9523
1320	7.575	0	A_G	0.9523
1315	7.605	0	A_G	0.9523
1310	7.632	80.79	B_U	0.9523
1307	7.649	0	A_G	0.9523
1298	7.703	129.4	B_U	0.9523
1297	7.708	0	A_G	0.9523
1286	7.773	264.1	B_U	0.9523
1283	7.795	0	A_G	0.9523
1271	7.869	117.9	B_U	0.9523
1265	7.902	0	A_G	0.9523
1238	8.077	19.31	B_U	0.9523
1229	8.139	0	A_G	0.9523
1220	8.199	0.269	B_U	0.9523
1199	8.34	0	A_G	0.9523
1191	8.399	0	A_G	0.9523
1190	8.406	0	A_G	0.9523
1189	8.411	195.1	B_U	0.9523
1181	8.469	183.4	B_U	0.9523
1180	8.477	0	A_G	0.9523
1177	8.498	0	A_G	0.9523
1175	8.511	82.43	B_U	0.9523
1174	8.52	446.4	B_U	0.9523
1167	8.565	0	A_G	0.9523
1165	8.582	31.81	B_U	0.9523
1165	8.587	0	A_G	0.9523
1157	8.642	51.67	B_U	0.9523
1139	8.781	0	A_G	0.9523
1120	8.925	70.89	B_U	0.9523
1094	9.142	2.878	B_U	0.9523
1091	9.168	0	A_G	0.9523
1076	9.296	2.428	B_U	0.9523
1060	9.431	0	A_G	0.9523
1059	9.442	30.01	B_U	0.9523
1059	9.443	0	A_G	0.9523
1051	9.518	5.09	B_U	0.9563
1028	9.726	0	A_G	0.9563
1002	9.977	43.26	B_U	0.9563
967.8	10.33	0	A_G	0.9563
963.2	10.38	0	B_G	0.9563
963	10.38	1.677	B_U	0.9563
963	10.38	0.001	A_U	0.9563
945.4	10.58	2.544	A_U	0.9563
945.4	10.58	0	B_G	0.9563
937.9	10.66	0	A_G	0.9563
897.7	11.14	63.24	B_U	0.9563
893.6	11.19	0	A_G	0.9563
889	11.25	217.7	A_U	0.9563
887.6	11.27	0	B_G	0.9563
882.1	11.34	0	B_G	0.9563
879.1	11.38	0.9014	A_U	0.9563
876.5	11.41	70.6	B_U	0.9563
867.6	11.53	0	A_G	0.9563
854.8	11.7	23.71	A_U	0.9563
854.7	11.7	0	B_G	0.9563
843	11.86	0.4455	A_U	0.9563
840.2	11.9	0	B_G	0.9563
827.8	12.08	75.4	B_U	0.9563
824.7	12.13	0	B_G	0.9563
822.9	12.15	12.42	B_U	0.9563
820.6	12.19	12.86	A_U	0.9563
820.3	12.19	0	A_G	0.9563
802.3	12.46	0	A_G	0.9563
797.2	12.54	12.34	A_U	0.9563
791.1	12.64	0	B_G	0.9563
782.3	12.78	0	B_G	0.9563
776.6	12.88	11.28	A_U	0.9563
774.2	12.92	2.199	A_U	0.9563
773.1	12.93	0	B_G	0.9563
759.8	13.16	14.88	B_U	0.9563
753	13.28	0	A_G	0.9563
751.2	13.31	0	B_G	0.9563
751.2	13.31	2.814	A_U	0.9563
749.4	13.34	0	A_G	0.9563
744	13.44	15.87	A_U	0.9563
742	13.48	0	B_G	0.9563
740.3	13.51	0	B_G	0.9563
740.2	13.51	39.13	B_U	0.9563
731.6	13.67	21.45	A_U	0.9563
717.5	13.94	0.5516	A_U	0.9563
716	13.97	0	A_G	0.9563
713.8	14.01	0	B_G	0.9563
705.4	14.18	0	B_G	0.9563
698.7	14.31	13.64	A_U	0.9563
684.8	14.6	0	B_G	0.9563
683.6	14.63	3.327	A_U	0.9563
682.5	14.65	4.772	B_U	0.9563
677.3	14.76	0	A_G	0.9563
663.7	15.07	36.32	B_U	0.9563
652.5	15.33	0	B_G	0.9563
639	15.65	4.273	B_U	0.9563
632.1	15.82	6.61	B_U	0.9563
631.3	15.84	0	A_G	0.9563
628.4	15.91	2.845	A_U	0.9563
626.3	15.97	0	A_G	0.9563
614.8	16.26	5.668	A_U	0.9563
610.5	16.38	0	B_G	0.9563
606.6	16.49	20.68	B_U	0.9563
602	16.61	0	B_G	0.9563
594.3	16.83	0	A_G	0.9563
592.5	16.88	15.85	B_U	0.9563
585	17.09	2.1	A_U	0.9563
581.1	17.21	0	B_G	0.9563
578.9	17.27	0.0364	A_U	0.9563
566	17.67	0	B_G	0.9563
562.8	17.77	0	A_G	0.9563
558.5	17.9	7.654	B_U	0.9563
550.9	18.15	4.407	A_U	0.9563
545.8	18.32	0	B_G	0.9563
545	18.35	45.25	B_U	0.9563
535.9	18.66	0	A_G	0.9563
534.1	18.72	0.0208	A_U	0.9563
532.1	18.79	0.7617	B_U	0.9563
528.4	18.93	0.472	A_U	0.9563
518.2	19.3	0	B_G	0.9563
515.6	19.4	0	A_G	0.9563
505.8	19.77	0	A_G	0.9563
490.3	20.4	0	B_G	0.9563
478.6	20.89	5.41	B_U	0.9563
469.8	21.28	0	A_G	0.9563
442.6	22.59	9.218	B_U	0.9563
431.3	23.19	1.061	A_U	0.9563
427.7	23.38	0	A_G	0.9563
424.7	23.54	1.887	B_U	0.9563
396.2	25.24	0.0924	A_U	0.9563
393.3	25.43	0	B_G	0.9563
393.1	25.44	0.0535	A_U	0.9563
384.2	26.03	0	B_G	0.9563
371	26.96	0	A_G	0.9563
357.3	27.99	0	B_G	0.9563
339.5	29.46	61.52	B_U	0.9563
337.5	29.63	0	B_G	0.9563
332.9	30.04	0.0037	A_U	0.9563
330	30.3	0.272	A_U	0.9563
325.6	30.71	0	A_G	0.9563
323.4	30.92	15.92	B_U	0.9563
317.4	31.5	0	B_G	0.9563
315.3	31.72	3.617	A_U	0.9563
300.3	33.29	9.153	B_U	0.9563
282.1	35.45	0	B_G	0.9563
270.4	36.99	0	A_G	0.9563
250.6	39.9	0	B_G	0.9563
246.8	40.52	1.249	A_U	0.9563
240.7	41.54	0	A_G	0.9563
239.7	41.72	0.0018	A_U	0.9563
216.2	46.25	1.2	A_U	0.9563
208.3	48.02	0	A_G	0.9563
187.3	53.4	0.1089	A_U	0.9563
186.9	53.5	0	B_G	0.9563
165.2	60.52	0	B_G	0.9563
162	61.71	0	B_G	0.9563
157.9	63.33	9.052	B_U	0.9563
123.4	81.03	0	A_U	0.9563
120.1	83.29	0	B_G	0.9563
102.5	97.59	0.0637	A_U	0.9563
75.94	131.7	0	B_G	0.9563
64.32	155.5	0.9429	A_U	0.9563
54.25	184.3	0	B_G	0.9563
40.02	249.9	0.1108	A_U	0.9563
22.26	449.2	0.0454	A_U	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS