NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3099	3.227	1.77	A'	0.9597
3099	3.227	39.3	A'	0.9597
3079	3.248	41.1	A'	0.9597
3079	3.248	74	A'	0.9597
3077	3.25	9.1	A'	0.9597
3074	3.253	8.3	A'	0.9597
3074	3.253	4.55	A'	0.9597
3067	3.261	67	A'	0.9597
3066	3.261	28.8	A'	0.9597
3066	3.261	1.68	A'	0.9597
3062	3.266	5.49	A'	0.9597
3055	3.273	15.6	A'	0.9597
3054	3.275	6.79	A'	0.9597
3053	3.275	5.17	A'	0.9597
3053	3.275	1.23	A'	0.9597
3049	3.28	7.09	A'	0.9597
3049	3.28	5.12	A'	0.9597
3048	3.28	0.235	A'	0.9597
3045	3.284	7.12	A'	0.9597
3045	3.284	9.36	A'	0.9597
1633	6.123	2.78	A'	0.9691
1633	6.123	2.06	A'	0.9691
1625	6.153	0.758	A'	0.9691
1619	6.178	2.99	A'	0.9691
1614	6.197	0.705	A'	0.9691
1603	6.237	5.37	A'	0.9691
1592	6.283	2.06	A'	0.9691
1589	6.294	2.77	A'	0.9691
1563	6.398	1.09	A'	0.9691
1558	6.417	1.48	A'	0.9691
1542	6.483	2.26	A'	0.9691
1514	6.604	37.7	A'	0.9691
1489	6.716	0.704	A'	0.9691
1484	6.736	0.676	A'	0.9691
1478	6.768	0.389	A'	0.9691
1465	6.826	1.02	A'	0.9691
1446	6.913	8.35	A'	0.9691
1435	6.967	0.274	A'	0.9691
1434	6.974	2.74	A'	0.9691
1425	7.017	0.117	A'	0.9691
1417	7.057	7.06	A'	0.9691
1395	7.169	0.179	A'	0.9691
1388	7.202	0.0608	A'	0.9691
1384	7.227	0.0177	A'	0.9691
1371	7.292	4.85	A'	0.9691
1361	7.349	0.481	A'	0.9691
1356	7.374	12.4	A'	0.9691
1343	7.447	5.41	A'	0.9691
1329	7.522	0.391	A'	0.9691
1324	7.551	1.7	A'	0.9691
1311	7.626	0.311	A'	0.9691
1287	7.768	0.676	A'	0.9691
1279	7.821	0.16	A'	0.9691
1275	7.844	6.88	A'	0.9691
1270	7.877	2.87	A'	0.9691
1261	7.929	1.25	A'	0.9691
1253	7.983	3.07	A'	0.9691
1241	8.059	6.38	A'	0.9691
1218	8.209	6.01	A'	0.9691
1210	8.264	0.981	A'	0.9691
1203	8.315	8.6	A'	0.9691
1193	8.385	0.0149	A'	0.9691
1189	8.413	3.09	A'	0.9691
1174	8.519	4.16	A'	0.9691
1170	8.547	0.706	A'	0.9691
1164	8.589	2.81	A'	0.9691
1151	8.69	1.18	A'	0.9691
1147	8.715	0.76	A'	0.9691
1139	8.783	3.57	A'	0.9691
1129	8.854	1.7	A'	0.9691
1107	9.033	0.0505	A'	0.9691
1084	9.226	0.478	A'	0.9794
1024	9.763	2.57	A'	0.9794
1021	9.798	2.12	A'	0.9794
1017	9.834	0.431	A'	0.9794
969.3	10.32	0.0049	A"	0.9794
968.7	10.32	0.006	A"	0.9794
959	10.43	0.0588	A"	0.9794
956.8	10.45	2.51	A'	0.9794
942.8	10.61	0.62	A"	0.9794
937.8	10.66	3.7	A"	0.9794
937.3	10.67	2.7	A"	0.9794
933	10.72	0.4	A"	0.9794
918.1	10.89	1.06	A'	0.9794
896.2	11.16	1.89	A'	0.9794
896	11.16	5.24	A"	0.9794
892.2	11.21	1.81	A"	0.9794
880.2	11.36	86.5	A"	0.9794
879.8	11.37	1.67	A'	0.9794
872.5	11.46	20.5	A"	0.9794
865.3	11.56	26.7	A"	0.9794
853.6	11.72	0.0363	A"	0.9794
847.3	11.8	0.307	A'	0.9794
843.9	11.85	0.129	A"	0.9794
841	11.89	1.9	A"	0.9794
839.1	11.92	14.3	A'	0.9794
811.2	12.33	0.87	A"	0.9794
804.2	12.43	6.46	A"	0.9794
793.1	12.61	1.59	A"	0.9794
791.3	12.64	3.4	A'	0.9794
786.9	12.71	0.0593	A'	0.9794
778.3	12.85	0.488	A"	0.9794
765.7	13.06	2.27	A"	0.9794
755.7	13.23	0.0691	A"	0.9794
755.3	13.24	0.0209	A"	0.9794
744.3	13.43	0.303	A'	0.9794
744.1	13.44	56	A"	0.9794
743.5	13.45	2.64	A"	0.9794
727.2	13.75	1.23	A'	0.9794
713.1	14.02	9.71	A"	0.9794
705.7	14.17	13.6	A'	0.9794
680.5	14.7	12.4	A'	0.9794
662.6	15.09	4.58	A"	0.9794
657.1	15.22	3.02	A'	0.9794
625.8	15.98	5.25	A'	0.9794
622.6	16.06	2.9	A'	0.9794
610.3	16.39	1.01	A"	0.9794
592.8	16.87	8.15	A'	0.9794
587.1	17.03	0.671	A"	0.9794
558.5	17.91	0.159	A'	0.9794
547	18.28	0.0066	A"	0.9794
546.7	18.29	3.37	A'	0.9794
538.1	18.58	0.176	A"	0.9794
527.7	18.95	0.446	A"	0.9794
524.8	19.06	2.48	A'	0.9794
494.9	20.2	3.37	A'	0.9794
487.2	20.52	1.27	A"	0.9794
482.7	20.72	3.95	A'	0.9794
472	21.19	10.4	A"	0.9794
470.9	21.24	4.26	A"	0.9794
437	22.88	2.56	A'	0.9794
426.4	23.45	2.14	A"	0.9794
414.3	24.14	1.5	A'	0.9794
402.7	24.83	0.064	A"	0.9794
400.9	24.94	1.02	A'	0.9794
387.8	25.79	0.317	A"	0.9794
351.7	28.44	0.144	A'	0.9794
351.4	28.46	0.265	A"	0.9794
308.7	32.39	4.06	A'	0.9794
307.3	32.54	0.14	A"	0.9794
284.9	35.1	0.0688	A"	0.9794
256.8	38.94	0.493	A"	0.9794
241	41.49	0.584	A'	0.9794
230.6	43.37	0.0762	A"	0.9794
212.8	47	0.0964	A"	0.9794
165.8	60.3	0.02	A'	0.9794
164.6	60.74	0.813	A"	0.9794
143.6	69.66	0.928	A"	0.9794
132.1	75.71	0.0654	A'	0.9794
106.8	93.66	0	A"	0.9794
93.83	106.6	0.52	A"	0.9794
66.14	151.2	0.0078	A"	0.9794
59.55	167.9	0.0753	A'	0.9794
52.62	190	0.0077	A"	0.9794
24.9	401.6	0.0023	A"	0.9794
18.35	544.9	0.0699	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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