NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3089	3.237	20.3	A'	0.9597
3079	3.248	62.3	A'	0.9597
3078	3.249	3.83	A'	0.9597
3077	3.25	41.4	A'	0.9597
3068	3.259	22.9	A'	0.9597
3067	3.26	66.5	A'	0.9597
3067	3.261	32.3	A'	0.9597
3067	3.261	26.7	A'	0.9597
3062	3.266	9.04	A'	0.9597
3060	3.268	4.44	A'	0.9597
3054	3.275	4.41	A'	0.9597
3051	3.278	3.54	A'	0.9597
3050	3.278	7.81	A'	0.9597
3050	3.279	19.8	A'	0.9597
3049	3.28	15.8	A'	0.9597
3048	3.281	12.2	A'	0.9597
3047	3.282	7.15	A'	0.9597
3045	3.284	7.65	A'	0.9597
3045	3.284	0.783	A'	0.9597
3044	3.285	1.41	A'	0.9597
1636	6.112	3.54	A'	0.9691
1631	6.131	1.34	A'	0.9691
1627	6.148	1.17	A'	0.9691
1622	6.163	2.97	A'	0.9691
1615	6.191	0.0484	A'	0.9691
1602	6.241	2.7	A'	0.9691
1593	6.279	0.441	A'	0.9691
1575	6.347	0.089	A'	0.9691
1559	6.413	0.921	A'	0.9691
1554	6.435	0.659	A'	0.9691
1541	6.489	8.51	A'	0.9691
1532	6.528	6.29	A'	0.9691
1502	6.657	20.2	A'	0.9691
1483	6.744	13.3	A'	0.9691
1469	6.807	3.75	A'	0.9691
1463	6.837	19.3	A'	0.9691
1446	6.915	2.32	A'	0.9691
1437	6.959	1.62	A'	0.9691
1424	7.023	0.424	A'	0.9691
1420	7.041	0.476	A'	0.9691
1417	7.059	2.2	A'	0.9691
1401	7.136	3.28	A'	0.9691
1395	7.171	2.41	A'	0.9691
1388	7.203	0.372	A'	0.9691
1384	7.226	0.74	A'	0.9691
1358	7.363	5.26	A'	0.9691
1343	7.448	5.91	A'	0.9691
1342	7.45	5.47	A'	0.9691
1330	7.518	0.948	A'	0.9691
1300	7.693	2.11	A'	0.9691
1295	7.724	0.154	A'	0.9691
1289	7.759	1.65	A'	0.9691
1278	7.824	0.779	A'	0.9691
1274	7.847	0.55	A'	0.9691
1272	7.864	2.44	A'	0.9691
1262	7.926	6	A'	0.9691
1245	8.03	3.36	A'	0.9691
1238	8.077	6.76	A'	0.9691
1225	8.161	1.42	A'	0.9691
1208	8.275	1.73	A'	0.9691
1198	8.35	0.279	A'	0.9691
1193	8.379	0.417	A'	0.9691
1190	8.403	0.205	A'	0.9691
1182	8.462	0.696	A'	0.9691
1169	8.556	4.52	A'	0.9691
1164	8.592	0.553	A'	0.9691
1159	8.63	0.0111	A'	0.9691
1146	8.724	1.29	A'	0.9691
1141	8.761	0.653	A'	0.9691
1122	8.913	3.67	A'	0.9691
1115	8.966	2.04	A'	0.9691
1098	9.109	1.05	A'	0.9691
1052	9.507	3.21	A'	0.9794
1015	9.85	2.48	A'	0.9794
984.9	10.15	2.75	A'	0.9794
973.5	10.27	3.31	A'	0.9794
969.3	10.32	0.0002	A"	0.9794
965.4	10.36	0.0008	A"	0.9794
961.7	10.4	0.0004	A"	0.9794
954.3	10.48	0.0355	A"	0.9794
940.3	10.64	4.22	A"	0.9794
924.6	10.82	6.7	A"	0.9794
909.6	10.99	1.57	A'	0.9794
904	11.06	7.34	A"	0.9794
899.2	11.12	27.2	A"	0.9794
895	11.17	85.5	A"	0.9794
883	11.33	1.14	A"	0.9794
879.4	11.37	2.41	A'	0.9794
873.3	11.45	0.877	A"	0.9794
867.4	11.53	1.52	A"	0.9794
861.6	11.61	0.82	A"	0.9794
852.9	11.72	1.46	A'	0.9794
845.4	11.83	3.15	A"	0.9794
840.9	11.89	14.8	A'	0.9794
837.3	11.94	0.457	A"	0.9794
832.3	12.01	0.13	A"	0.9794
816.9	12.24	0.263	A'	0.9794
806	12.41	32.3	A"	0.9794
790.9	12.64	1.86	A"	0.9794
781.5	12.8	2.9	A'	0.9794
779.4	12.83	2.26	A"	0.9794
768.3	13.01	0.0098	A"	0.9794
760.3	13.15	1.35	A'	0.9794
760.1	13.16	0.0151	A"	0.9794
756.3	13.22	0.832	A'	0.9794
744.7	13.43	24.6	A"	0.9794
741.8	13.48	0.0004	A"	0.9794
741.4	13.49	30.9	A"	0.9794
735.2	13.6	2.47	A'	0.9794
728.4	13.73	1.88	A'	0.9794
724.8	13.8	0.106	A"	0.9794
701.2	14.26	3.2	A'	0.9794
680.5	14.7	0.899	A"	0.9794
638.5	15.66	0.619	A'	0.9794
632.8	15.8	2.64	A'	0.9794
631.3	15.84	3.86	A"	0.9794
627.7	15.93	1.38	A'	0.9794
596.7	16.76	2.42	A'	0.9794
563.1	17.76	2.77	A'	0.9794
553.6	18.06	2.68	A"	0.9794
546.5	18.3	1.1	A"	0.9794
534.7	18.7	0.376	A"	0.9794
531.5	18.82	4.9	A'	0.9794
529.2	18.9	0.358	A"	0.9794
521.2	19.19	0.377	A'	0.9794
495.1	20.2	0.227	A'	0.9794
484.1	20.66	2.22	A'	0.9794
474.5	21.07	0.417	A"	0.9794
471.6	21.2	11.8	A"	0.9794
457.9	21.84	0.506	A"	0.9794
448.9	22.28	2.19	A'	0.9794
443.1	22.57	0.36	A'	0.9794
424.6	23.55	0.93	A"	0.9794
410.2	24.38	0.014	A"	0.9794
393.5	25.41	1.47	A"	0.9794
382.4	26.15	0.921	A'	0.9794
347.8	28.75	1.08	A"	0.9794
330.2	30.28	0.296	A"	0.9794
320.9	31.16	3.21	A'	0.9794
309.3	32.33	0.384	A'	0.9794
290.7	34.4	0.281	A"	0.9794
277.9	35.99	1.49	A"	0.9794
224.4	44.55	0.218	A'	0.9794
218.7	45.72	0.359	A"	0.9794
209.2	47.79	0.458	A"	0.9794
189.6	52.75	0.997	A'	0.9794
168.8	59.26	0.154	A"	0.9794
151.1	66.2	0.0698	A"	0.9794
127.8	78.26	0.0839	A'	0.9794
113.8	87.84	0.0278	A"	0.9794
93.18	107.3	0.005	A"	0.9794
64.76	154.4	0.438	A"	0.9794
52.44	190.7	0.0049	A"	0.9794
50.45	198.2	0.0274	A'	0.9794
28.66	349	0.138	A"	0.9794
23.85	419.3	0.0102	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