NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
2030	4.927	0	A_1G	0.958
2027	4.933	0	E_2G	0.958
2027	4.933	0	E_2G	0.958
2020	4.95	0	B_2U	0.958
2014	4.966	3404	E_1U	0.958
2014	4.966	3404	E_1U	0.958
1590	6.29	0	B_1U	0.958
1588	6.298	0	E_2G	0.958
1588	6.298	0	E_2G	0.958
1582	6.319	121.8	E_1U	0.958
1582	6.319	121.8	E_1U	0.958
1581	6.323	0	A_2G	0.958
1565	6.39	0	A_1G	0.958
1559	6.413	0	E_2G	0.958
1559	6.413	0	E_2G	0.958
1547	6.465	0	B_1U	0.958
1536	6.512	903	E_1U	0.958
1536	6.512	903	E_1U	0.958
1534	6.52	0	E_2G	0.958
1534	6.52	0	E_2G	0.958
1502	6.656	0	B_2U	0.958
1501	6.66	0	A_2G	0.958
1495	6.689	0	A_1G	0.958
1491	6.708	0	E_2G	0.958
1491	6.708	0	E_2G	0.958
1483	6.744	3712	E_1U	0.958
1483	6.744	3712	E_1U	0.958
1474	6.784	369.6	E_1U	0.958
1474	6.784	369.6	E_1U	0.958
1470	6.805	0	B_1U	0.958
1456	6.87	0	B_2U	0.958
1447	6.911	2258	E_1U	0.958
1447	6.911	2258	E_1U	0.958
1443	6.931	0	E_2G	0.958
1443	6.931	0	E_2G	0.958
1439	6.949	0	A_2G	0.958
1427	7.009	0	E_2G	0.958
1427	7.009	0	E_2G	0.958
1422	7.034	604.3	E_1U	0.958
1422	7.034	604.3	E_1U	0.958
1412	7.085	0	B_2U	0.958
1410	7.09	0	A_1G	0.958
1402	7.133	0	E_2G	0.958
1402	7.133	0	E_2G	0.958
1401	7.136	0	A_2G	0.958
1392	7.184	0	E_2G	0.958
1392	7.184	0	E_2G	0.958
1385	7.222	890.3	E_1U	0.958
1385	7.222	890.3	E_1U	0.958
1377	7.263	0	B_1U	0.958
1366	7.32	0	A_2G	0.958
1366	7.323	0	B_2U	0.958
1356	7.373	16.06	E_1U	0.958
1356	7.373	16.06	E_1U	0.958
1355	7.379	0	A_1G	0.958
1345	7.436	0	E_2G	0.958
1345	7.436	0	E_2G	0.958
1344	7.438	0	B_2U	0.958
1340	7.465	624.6	E_1U	0.958
1340	7.465	624.6	E_1U	0.958
1335	7.49	0	B_2U	0.958
1329	7.524	0	B_1U	0.958
1328	7.532	160	E_1U	0.958
1328	7.532	160	E_1U	0.958
1327	7.538	0	E_2G	0.958
1327	7.538	0	E_2G	0.958
1315	7.604	0	E_2G	0.958
1315	7.604	0	E_2G	0.958
1305	7.66	548.2	E_1U	0.958
1305	7.66	548.2	E_1U	0.958
1299	7.696	0	A_1G	0.958
1282	7.802	0	E_2G	0.958
1282	7.802	0	E_2G	0.958
1280	7.81	0	B_2U	0.958
1269	7.878	0	A_1G	0.958
1267	7.893	0	B_1U	0.958
1260	7.937	730.3	E_1U	0.958
1260	7.937	730.3	E_1U	0.958
1246	8.028	0	E_2G	0.958
1246	8.028	0	E_2G	0.958
1243	8.045	0	A_1G	0.958
1238	8.078	0	A_2G	0.958
1218	8.212	2798	E_1U	0.958
1218	8.212	2798	E_1U	0.958
1211	8.258	0	E_2G	0.958
1211	8.258	0	E_2G	0.958
1202	8.317	0	B_1U	0.958
1176	8.505	11.6	E_1U	0.958
1176	8.505	11.6	E_1U	0.958
1175	8.507	0	B_2U	0.958
1162	8.606	0	A_1G	0.958
1142	8.755	495.8	E_1U	0.958
1142	8.755	495.8	E_1U	0.958
1139	8.781	0	E_2G	0.958
1139	8.781	0	E_2G	0.958
1134	8.82	0	A_2G	0.958
1123	8.908	0	E_2G	0.958
1123	8.908	0	E_2G	0.958
1121	8.919	0	B_1U	0.958
1111	9.002	0	A_1G	0.958
1086	9.211	44.96	E_1U	0.958
1086	9.211	44.97	E_1U	0.958
1084	9.227	0	E_2G	0.958
1084	9.227	0	E_2G	0.958
1077	9.288	0	B_2U	0.958
1048	9.543	31.92	E_1U	0.958
1048	9.543	31.92	E_1U	0.958
1040	9.613	224	E_1U	0.958
1040	9.613	224	E_1U	0.958
1024	9.765	0	B_1U	0.958
1023	9.776	0	E_2G	0.958
1023	9.776	0	E_2G	0.958
1008	9.916	0	A_2G	0.958
955.8	10.46	0	A_1G	0.958
949.8	10.53	0	B_2U	0.958
923.2	10.83	0	A_1G	0.958
913.7	10.94	0	E_2G	0.958
913.7	10.94	0	E_2G	0.958
900	11.11	102.4	E_1U	0.958
900	11.11	102.4	E_1U	0.958
897.9	11.14	0	B_1U	0.958
894.5	11.18	0	A_2G	0.958
840.1	11.9	0	E_2G	0.958
840.1	11.9	0	E_2G	0.958
812.7	12.3	10.15	E_1U	0.958
812.7	12.3	10.15	E_1U	0.958
788.2	12.69	0	B_2G	0.958
774.3	12.92	0	B_1U	0.958
774.1	12.92	13.65	E_1U	0.958
774.1	12.92	13.65	E_1U	0.958
768.6	13.01	0	E_2G	0.958
768.6	13.01	0	E_2G	0.958
754.4	13.26	0	E_2U	0.958
754.4	13.26	0	E_2U	0.958
743.9	13.44	0	E_1G	0.958
743.9	13.44	0	E_1G	0.958
743.4	13.45	0	E_2G	0.958
743.4	13.45	0	E_2G	0.958
741.8	13.48	0.2076	A_2U	0.958
740.4	13.51	0	B_2G	0.958
731.6	13.67	0	E_2U	0.958
731.6	13.67	0	E_2U	0.958
731.3	13.67	0	A_1U	0.958
726.9	13.76	0	A_2G	0.958
725.4	13.79	0	E_1G	0.958
725.4	13.79	0	E_1G	0.958
718.9	13.91	32.41	E_1U	0.958
718.9	13.91	32.4	E_1U	0.958
714.6	13.99	0	E_1G	0.958
714.6	13.99	0	E_1G	0.958
714.6	13.99	0	B_2U	0.958
710.8	14.07	0	B_2G	0.958
706.4	14.16	0	E_2U	0.958
706.4	14.16	0	E_2U	0.958
686.9	14.56	0	A_1U	0.958
686.2	14.57	0.3658	A_2U	0.958
681.5	14.67	0	B_1G	0.958
681.3	14.68	0	B_1U	0.958
676.8	14.78	0	B_2G	0.958
676.6	14.78	0	A_2G	0.958
675	14.81	0	E_2U	0.958
675	14.81	0	E_2U	0.958
661.6	15.11	0.663	E_1U	0.958
661.6	15.11	0.6623	E_1U	0.958
649.9	15.39	0	E_1G	0.958
649.9	15.39	0	E_1G	0.958
646.6	15.46	0	E_2G	0.958
646.6	15.46	0	E_2G	0.958
645.6	15.49	0	E_2U	0.958
645.6	15.49	0	E_2U	0.958
643.6	15.54	0	B_2U	0.958
633.3	15.79	0	A_1G	0.958
622.9	16.05	0	A_1G	0.958
621.5	16.09	0	E_1G	0.958
621.5	16.09	0	E_1G	0.958
614	16.29	0	A_2G	0.958
610.7	16.37	0	E_2U	0.958
610.7	16.37	0	E_2U	0.958
608.9	16.42	0.1584	A_2U	0.958
606.7	16.48	0	E_1G	0.958
606.7	16.48	0	E_1G	0.958
601.4	16.63	0	E_2G	0.958
601.4	16.63	0	E_2G	0.958
598.4	16.71	0	B_2G	0.958
595.5	16.79	0	B_1G	0.958
594.2	16.83	8.145	E_1U	0.958
594.2	16.83	8.146	E_1U	0.958
592.9	16.86	0	B_1U	0.958
588	17.01	0.0316	A_2U	0.958
578.3	17.29	0	E_2G	0.958
578.3	17.29	0	E_2G	0.958
573.5	17.44	0	E_2U	0.958
573.5	17.44	0	E_2U	0.958
570.1	17.54	0	B_2U	0.958
546.4	18.3	2.294	E_1U	0.958
546.4	18.3	2.293	E_1U	0.958
544.8	18.36	0	E_2G	0.958
544.8	18.36	0	E_2G	0.958
540	18.52	0	A_1U	0.958
526.8	18.98	0	E_1G	0.958
526.8	18.98	0	E_1G	0.958
514	19.46	0	A_2G	0.958
514	19.46	0	B_1U	0.958
513.8	19.46	0	E_2G	0.958
513.8	19.46	0	E_2G	0.958
501.9	19.92	0.0354	E_1U	0.958
501.9	19.92	0.0356	E_1U	0.958
490.1	20.4	0	E_2G	0.958
490.1	20.4	0	E_2G	0.958
489.9	20.41	0	B_2G	0.958
484.5	20.64	0	E_2U	0.958
484.5	20.64	0	E_2U	0.958
470.9	21.24	3.32	E_1U	0.958
470.9	21.24	3.32	E_1U	0.958
466.5	21.44	0	A_1G	0.958
455.7	21.94	0	B_2U	0.958
445.9	22.43	0	E_1G	0.958
445.9	22.43	0	E_1G	0.958
438	22.83	0	E_2U	0.958
438	22.83	0	E_2U	0.958
436.7	22.9	0	A_1U	0.958
431.9	23.15	0	A_2G	0.958
426.4	23.45	14.82	E_1U	0.958
426.4	23.45	14.82	E_1U	0.958
420.1	23.81	0	E_1G	0.958
420.1	23.81	0	E_1G	0.958
418.1	23.92	0	B_2G	0.958
416.7	24	0	E_1G	0.958
416.7	24	0	E_1G	0.958
416.5	24.01	0	A_1U	0.958
396.2	25.24	15.29	E_1U	0.958
396.2	25.24	15.29	E_1U	0.958
389.9	25.65	0	A_2G	0.958
382.1	26.17	0	B_1U	0.958
372.7	26.83	0	E_2U	0.958
372.7	26.83	0	E_2U	0.958
369.4	27.07	0.0132	A_2U	0.958
368.1	27.16	0	B_1G	0.958
354.4	28.22	0	E_2G	0.958
354.4	28.22	0	E_2G	0.958
325.2	30.75	0	E_2U	0.958
325.2	30.75	0	E_2U	0.958
324.2	30.85	0	E_1G	0.958
324.2	30.85	0	E_1G	0.958
321.8	31.07	0.0031	A_2U	0.958
317.7	31.47	0	B_2G	0.958
316.7	31.58	0	B_1G	0.958
304.6	32.83	0	E_2G	0.958
304.6	32.83	0	E_2G	0.958
294.2	33.99	0	B_1U	0.958
270.9	36.92	0	E_2U	0.958
270.9	36.92	0	E_2U	0.958
260.7	38.35	0	B_2U	0.958
250.1	39.99	0	E_2U	0.958
250.1	39.99	0	E_2U	0.958
243.6	41.05	0	A_1G	0.958
238.6	41.92	0	E_1G	0.958
238.6	41.92	0	E_1G	0.958
223.1	44.81	0	B_2G	0.958
209.5	47.73	0.0662	E_1U	0.958
209.5	47.73	0.0663	E_1U	0.958
202.7	49.32	0	E_1G	0.958
202.7	49.32	0	E_1G	0.958
188.4	53.08	0	E_2G	0.958
188.4	53.08	0	E_2G	0.958
181	55.26	0	B_1G	0.958
171.7	58.25	0.0169	A_2U	0.958
165.8	60.31	0	A_1U	0.958
140.5	71.19	0	E_2U	0.958
140.5	71.19	0	E_2U	0.958
133.3	75.02	0.007	A_2U	0.958
115.1	86.85	0	E_1G	0.958
115.1	86.85	0	E_1G	0.958
80.51	124.2	0	E_1G	0.958
80.51	124.2	0	E_1G	0.958
70.53	141.8	0	E_2U	0.958
70.53	141.8	0	E_2U	0.958
44.36	225.4	0	B_2G	0.958
41.37	241.7	0.2416	A_2U	0.958
32.36	309	0	B_1G	0.958
12.51	799.1	0	E_2U	0.958
12.51	799.1	0	E_2U	0.958

Vibrations

Note(s):

C96++ spin=15

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