NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3112	3.213	31.3	A'	0.9597
3110	3.216	31	A'	0.9597
3100	3.226	8.93	A'	0.9597
3096	3.23	0.91	A'	0.9597
3090	3.236	9.56	A'	0.9597
3084	3.242	5.05	A'	0.9597
3080	3.247	11.3	A'	0.9597
3079	3.248	62.2	A'	0.9597
3075	3.252	43.5	A'	0.9597
3071	3.256	6.41	A'	0.9597
3067	3.261	35.2	A'	0.9597
3061	3.267	17.6	A'	0.9597
3055	3.273	17.7	A'	0.9597
3054	3.274	14.9	A'	0.9597
3054	3.275	3.53	A'	0.9597
3050	3.279	0.877	A'	0.9597
3050	3.279	13.6	A'	0.9597
3048	3.281	6.05	A'	0.9597
3045	3.284	6.19	A'	0.9597
3044	3.285	4.13	A'	0.9597
1636	6.111	6.29	A'	0.9691
1625	6.155	2.4	A'	0.9691
1620	6.171	0.159	A'	0.9691
1619	6.178	1.16	A'	0.9691
1613	6.201	0.617	A'	0.9691
1605	6.23	2.19	A'	0.9691
1581	6.324	1.49	A'	0.9691
1576	6.345	2.6	A'	0.9691
1560	6.411	4.72	A'	0.9691
1551	6.449	0.562	A'	0.9691
1531	6.532	4.73	A'	0.9691
1526	6.552	2.23	A'	0.9691
1524	6.562	0.473	A'	0.9691
1494	6.695	3.21	A'	0.9691
1472	6.796	7.37	A'	0.9691
1468	6.813	2.7	A'	0.9691
1447	6.911	3.04	A'	0.9691
1435	6.969	8.48	A'	0.9691
1431	6.991	5.78	A'	0.9691
1425	7.017	3.01	A'	0.9691
1413	7.076	0.775	A'	0.9691
1399	7.15	4.29	A'	0.9691
1390	7.193	0.238	A'	0.9691
1375	7.273	0.177	A'	0.9691
1368	7.308	0.0912	A'	0.9691
1359	7.358	0.302	A'	0.9691
1352	7.399	7.29	A'	0.9691
1347	7.421	2.1	A'	0.9691
1338	7.475	2.07	A'	0.9691
1320	7.575	0.144	A'	0.9691
1297	7.711	0.284	A'	0.9691
1287	7.767	0.706	A'	0.9691
1281	7.809	3.94	A'	0.9691
1270	7.871	10	A'	0.9691
1265	7.904	17.7	A'	0.9691
1255	7.966	0.39	A'	0.9691
1241	8.058	1.51	A'	0.9691
1236	8.088	3.33	A'	0.9691
1225	8.166	0.0742	A'	0.9691
1221	8.191	2.08	A'	0.9691
1200	8.333	0.457	A'	0.9691
1198	8.346	0.102	A'	0.9691
1189	8.412	0.628	A'	0.9691
1184	8.443	0.913	A'	0.9691
1164	8.588	6.87	A'	0.9691
1163	8.596	0.175	A'	0.9691
1157	8.643	0.171	A'	0.9691
1144	8.742	2.94	A'	0.9691
1140	8.772	1.42	A'	0.9691
1126	8.878	0.0833	A'	0.9691
1122	8.913	2.23	A'	0.9691
1074	9.308	0.0103	A'	0.9794
1049	9.531	2.52	A'	0.9794
1041	9.607	1.68	A'	0.9794
1013	9.876	2.54	A'	0.9794
969.8	10.31	0.0003	A"	0.9794
965.5	10.36	0.0854	A"	0.9794
947.1	10.56	1.94	A"	0.9794
941.3	10.62	3.06	A"	0.9794
940.8	10.63	0.167	A"	0.9794
939.3	10.65	3.97	A'	0.9794
929.7	10.76	0.0481	A"	0.9794
913	10.95	3.18	A"	0.9794
909.5	11	0.924	A'	0.9794
908.3	11.01	1.49	A"	0.9794
898.6	11.13	2.29	A"	0.9794
890.4	11.23	0.167	A'	0.9794
887.2	11.27	62.4	A"	0.9794
869.1	11.51	0.431	A'	0.9794
868.2	11.52	3.11	A"	0.9794
860	11.63	1.89	A"	0.9794
849.6	11.77	16.9	A'	0.9794
839.4	11.91	0.124	A"	0.9794
838.4	11.93	0.372	A'	0.9794
835.1	11.98	0.0304	A"	0.9794
830.8	12.04	16	A'	0.9794
821.7	12.17	6.74	A"	0.9794
816.3	12.25	19.1	A"	0.9794
802.5	12.46	30.6	A"	0.9794
796.4	12.56	20	A"	0.9794
782.4	12.78	2.53	A'	0.9794
780.6	12.81	2.74	A"	0.9794
760	13.16	0.905	A"	0.9794
754.6	13.25	49.1	A"	0.9794
754.3	13.26	0.45	A'	0.9794
751.9	13.3	4.59	A'	0.9794
742.6	13.47	1.01	A"	0.9794
740.4	13.51	23.7	A"	0.9794
729.3	13.71	0.0017	A"	0.9794
708.2	14.12	0.204	A"	0.9794
704.5	14.19	1.6	A'	0.9794
669.5	14.94	13	A'	0.9794
663.8	15.07	0.826	A"	0.9794
629.7	15.88	0.397	A'	0.9794
627.9	15.93	0.717	A'	0.9794
605	16.53	0.91	A"	0.9794
597.4	16.74	0.375	A"	0.9794
592.8	16.87	1.44	A'	0.9794
582.5	17.17	5.97	A'	0.9794
554.2	18.04	3.35	A'	0.9794
547.3	18.27	0.86	A"	0.9794
536.1	18.65	0.106	A"	0.9794
529.3	18.89	11.4	A'	0.9794
519.8	19.24	0.0274	A"	0.9794
517.3	19.33	32	A'	0.9794
507.6	19.7	1.53	A'	0.9794
493.1	20.28	0.87	A"	0.9794
482.7	20.72	0.0595	A'	0.9794
471.9	21.19	5.59	A"	0.9794
467.2	21.41	4.04	A"	0.9794
464.2	21.54	0.157	A'	0.9794
449.2	22.26	2.59	A'	0.9794
443	22.57	0.618	A"	0.9794
403.9	24.76	2.49	A"	0.9794
401.3	24.92	0.0731	A'	0.9794
382.7	26.13	0.113	A"	0.9794
351	28.49	0.362	A"	0.9794
339.2	29.49	1.43	A'	0.9794
303.6	32.93	0.855	A'	0.9794
300.4	33.28	0.556	A"	0.9794
288.7	34.64	2.07	A"	0.9794
243.1	41.14	0.572	A'	0.9794
241.5	41.41	2.71	A"	0.9794
230.1	43.47	0.0072	A"	0.9794
188.2	53.13	0.287	A"	0.9794
175.2	57.09	0.291	A'	0.9794
159.1	62.84	0.0067	A"	0.9794
144.8	69.08	0.0282	A"	0.9794
141.7	70.58	0.057	A'	0.9794
105.3	94.94	0.0492	A"	0.9794
76.08	131.4	0.347	A"	0.9794
62.14	160.9	0.123	A'	0.9794
59.39	168.4	0.0075	A"	0.9794
45.23	221.1	0.0114	A"	0.9794
30.37	329.3	0.0221	A"	0.9794
16.37	610.7	0.0511	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