NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3100	3.226	14.3	A'	0.9597
3099	3.227	25	A'	0.9597
3088	3.238	28.5	A'	0.9597
3079	3.248	62.4	A'	0.9597
3077	3.25	42.5	A'	0.9597
3075	3.252	3.3	A'	0.9597
3075	3.252	2.05	A'	0.9597
3068	3.26	19.9	A'	0.9597
3067	3.261	36	A'	0.9597
3066	3.262	33.7	A'	0.9597
3060	3.268	9.43	A'	0.9597
3055	3.273	16.2	A'	0.9597
3054	3.275	6.12	A'	0.9597
3054	3.275	5.26	A'	0.9597
3050	3.278	5.29	A'	0.9597
3050	3.279	13.4	A'	0.9597
3048	3.281	6.15	A'	0.9597
3047	3.282	0.766	A'	0.9597
3045	3.284	6.17	A'	0.9597
3044	3.285	4.23	A'	0.9597
1636	6.111	5.57	A'	0.9691
1626	6.149	1.58	A'	0.9691
1621	6.168	2.66	A'	0.9691
1618	6.182	0.242	A'	0.9691
1612	6.203	1.74	A'	0.9691
1605	6.23	4.09	A'	0.9691
1595	6.27	4.67	A'	0.9691
1576	6.345	1.79	A'	0.9691
1559	6.415	4.5	A'	0.9691
1550	6.451	0.52	A'	0.9691
1537	6.505	0.194	A'	0.9691
1528	6.544	1.27	A'	0.9691
1505	6.643	17.8	A'	0.9691
1478	6.767	0.845	A'	0.9691
1470	6.801	0.499	A'	0.9691
1465	6.827	3.03	A'	0.9691
1451	6.891	9.58	A'	0.9691
1434	6.972	0.0627	A'	0.9691
1430	6.991	6.91	A'	0.9691
1425	7.019	0.672	A'	0.9691
1420	7.04	3.44	A'	0.9691
1399	7.148	3.61	A'	0.9691
1392	7.183	0.0813	A'	0.9691
1384	7.223	0.147	A'	0.9691
1366	7.321	0.113	A'	0.9691
1356	7.373	5.4	A'	0.9691
1351	7.4	8.93	A'	0.9691
1344	7.439	2.7	A'	0.9691
1332	7.507	3.03	A'	0.9691
1312	7.619	0.0539	A'	0.9691
1296	7.716	0.835	A'	0.9691
1287	7.767	0.489	A'	0.9691
1285	7.779	0.513	A'	0.9691
1279	7.819	1.15	A'	0.9691
1274	7.848	11.5	A'	0.9691
1263	7.916	1.01	A'	0.9691
1245	8.029	3.55	A'	0.9691
1226	8.16	2.51	A'	0.9691
1215	8.228	0.94	A'	0.9691
1210	8.266	14.5	A'	0.9691
1203	8.315	2.37	A'	0.9691
1196	8.358	1.96	A'	0.9691
1187	8.421	0.0703	A'	0.9691
1181	8.47	2.58	A'	0.9691
1165	8.586	1.52	A'	0.9691
1162	8.608	0.176	A'	0.9691
1160	8.618	0.251	A'	0.9691
1148	8.713	0.776	A'	0.9691
1139	8.783	2.34	A'	0.9691
1122	8.91	2.79	A'	0.9691
1102	9.076	0.877	A'	0.9691
1082	9.245	0.535	A'	0.9691
1051	9.516	3.85	A'	0.9794
1027	9.737	0.175	A'	0.9794
1012	9.88	2.6	A'	0.9794
969.7	10.31	0.0002	A"	0.9794
965.3	10.36	0.0111	A"	0.9794
957.3	10.45	3.31	A'	0.9794
953.6	10.49	0.0008	A"	0.9794
942.5	10.61	1.56	A"	0.9794
940.9	10.63	2.04	A"	0.9794
932.9	10.72	0.401	A"	0.9794
924.6	10.82	4.4	A"	0.9794
910.4	10.98	1.9	A'	0.9794
901.7	11.09	2.7	A"	0.9794
893.4	11.19	4.33	A'	0.9794
888.3	11.26	77.4	A"	0.9794
879	11.38	0.0274	A"	0.9794
875.2	11.43	4.5	A'	0.9794
867.6	11.53	4.5	A"	0.9794
864.3	11.57	15.2	A"	0.9794
860.3	11.62	25.8	A"	0.9794
849.5	11.77	0.241	A'	0.9794
838.6	11.92	0.218	A"	0.9794
834.1	11.99	0.0097	A"	0.9794
832.4	12.01	5.88	A'	0.9794
811.1	12.33	3.46	A"	0.9794
799.6	12.51	21.4	A"	0.9794
798.8	12.52	7.28	A"	0.9794
782.2	12.78	0.0319	A"	0.9794
776.4	12.88	4.35	A'	0.9794
766.6	13.04	3.03	A"	0.9794
761.4	13.13	2.89	A'	0.9794
759.9	13.16	0.231	A"	0.9794
753.7	13.27	0.968	A'	0.9794
744.1	13.44	32.4	A"	0.9794
740.5	13.5	25	A"	0.9794
734.8	13.61	7.44	A'	0.9794
730.8	13.68	0.112	A"	0.9794
714.6	13.99	4.68	A'	0.9794
712.5	14.04	0.736	A"	0.9794
700.5	14.28	5.68	A'	0.9794
681.8	14.67	7.5	A"	0.9794
654	15.29	12.8	A'	0.9794
629.7	15.88	0.362	A'	0.9794
619.5	16.14	0.831	A'	0.9794
607.9	16.45	0.0051	A"	0.9794
586.1	17.06	10.5	A'	0.9794
585.9	17.07	0.456	A"	0.9794
548.4	18.24	3.74	A'	0.9794
546	18.31	2.72	A"	0.9794
535	18.69	1.11	A'	0.9794
534.8	18.7	0.001	A"	0.9794
523.1	19.12	0.0931	A"	0.9794
510.5	19.59	6.58	A'	0.9794
505.4	19.79	1.04	A'	0.9794
483.8	20.67	0.0151	A"	0.9794
471.6	21.21	5.19	A"	0.9794
470.6	21.25	3.95	A'	0.9794
467.1	21.41	4.58	A"	0.9794
461.9	21.65	0.181	A'	0.9794
434.9	22.99	5.49	A"	0.9794
431.1	23.2	0.886	A'	0.9794
403.1	24.81	0.402	A"	0.9794
395	25.31	6.82	A'	0.9794
383.5	26.08	0.118	A"	0.9794
354.7	28.19	0.228	A"	0.9794
349.9	28.58	0.815	A'	0.9794
316.6	31.58	0.217	A'	0.9794
310.7	32.19	0.323	A"	0.9794
289.4	34.55	0.368	A"	0.9794
265.3	37.69	0.18	A"	0.9794
232.8	42.95	2.13	A"	0.9794
225.8	44.29	1.12	A'	0.9794
182.3	54.86	0.273	A"	0.9794
164.2	60.88	0.0822	A'	0.9794
161.3	62.01	0.14	A"	0.9794
146.5	68.26	0.265	A"	0.9794
137.1	72.92	0.0219	A'	0.9794
128.7	77.68	0.0114	A"	0.9794
82.96	120.5	0.464	A"	0.9794
65.4	152.9	0.0178	A"	0.9794
60.29	165.9	0.134	A'	0.9794
49.96	200.2	0.0197	A"	0.9794
28.79	347.4	0.0291	A"	0.9794
15.9	629	0.0489	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