NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3105	3.221	33.8	A'	0.9597
3098	3.228	16.4	A'	0.9597
3089	3.238	24	A'	0.9597
3087	3.24	4.66	A'	0.9597
3077	3.25	36.2	A'	0.9597
3076	3.251	51.6	A'	0.9597
3074	3.253	5.3	A'	0.9597
3068	3.259	31.2	A'	0.9597
3067	3.261	42.1	A'	0.9597
3061	3.267	22.3	A'	0.9597
3060	3.268	6.16	A'	0.9597
3055	3.273	11.4	A'	0.9597
3055	3.274	20.7	A'	0.9597
3051	3.278	7.11	A'	0.9597
3050	3.278	21.3	A'	0.9597
3050	3.279	0.563	A'	0.9597
3048	3.281	2.99	A'	0.9597
3046	3.283	1.55	A'	0.9597
3045	3.284	12.3	A'	0.9597
3045	3.285	0.107	A'	0.9597
1630	6.134	2.67	A'	0.9691
1627	6.145	2.65	A'	0.9691
1624	6.159	2.44	A'	0.9691
1617	6.183	0.326	A'	0.9691
1609	6.214	1.17	A'	0.9691
1600	6.25	5.52	A'	0.9691
1599	6.255	2.37	A'	0.9691
1570	6.371	0.0417	A'	0.9691
1558	6.417	1.84	A'	0.9691
1552	6.444	3.17	A'	0.9691
1536	6.51	0.622	A'	0.9691
1522	6.572	10.4	A'	0.9691
1513	6.608	0.524	A'	0.9691
1492	6.701	11	A'	0.9691
1474	6.783	4.79	A'	0.9691
1460	6.852	12.3	A'	0.9691
1450	6.897	0.371	A'	0.9691
1435	6.968	1.07	A'	0.9691
1425	7.017	3.06	A'	0.9691
1423	7.029	4.2	A'	0.9691
1417	7.055	5.15	A'	0.9691
1404	7.12	0.821	A'	0.9691
1394	7.175	0.189	A'	0.9691
1386	7.216	0.408	A'	0.9691
1366	7.321	1.39	A'	0.9691
1361	7.349	0.461	A'	0.9691
1347	7.422	7.96	A'	0.9691
1330	7.521	0.671	A'	0.9691
1326	7.539	4.35	A'	0.9691
1308	7.647	0.38	A'	0.9691
1296	7.714	1.12	A'	0.9691
1293	7.736	3.9	A'	0.9691
1277	7.828	2.09	A'	0.9691
1264	7.914	9.92	A'	0.9691
1261	7.927	4.62	A'	0.9691
1249	8.008	2.32	A'	0.9691
1243	8.044	1.28	A'	0.9691
1232	8.117	0.225	A'	0.9691
1222	8.185	11	A'	0.9691
1217	8.216	0.495	A'	0.9691
1205	8.299	0.491	A'	0.9691
1199	8.342	1.52	A'	0.9691
1189	8.413	0.218	A'	0.9691
1185	8.442	0.0059	A'	0.9691
1169	8.552	0.722	A'	0.9691
1162	8.606	1.35	A'	0.9691
1158	8.633	1.79	A'	0.9691
1147	8.718	1.27	A'	0.9691
1141	8.763	0.165	A'	0.9691
1136	8.805	1.53	A'	0.9691
1100	9.094	1.5	A'	0.9691
1085	9.219	0.533	A'	0.9794
1053	9.494	2.77	A'	0.9794
1044	9.574	5.11	A'	0.9794
1010	9.897	0.0771	A'	0.9794
981.4	10.19	1.35	A'	0.9794
965.8	10.35	0.0858	A"	0.9794
965.3	10.36	0.0027	A"	0.9794
954.6	10.48	0.0396	A"	0.9794
946.3	10.57	0.197	A"	0.9794
931.8	10.73	0.0319	A"	0.9794
923.8	10.82	8.8	A"	0.9794
922	10.85	3.65	A"	0.9794
903.3	11.07	6.41	A'	0.9794
902.5	11.08	9.84	A"	0.9794
894.3	11.18	70.1	A"	0.9794
882.4	11.33	0.349	A"	0.9794
877.7	11.39	1.67	A'	0.9794
865.7	11.55	0.284	A'	0.9794
865.3	11.56	1.77	A"	0.9794
861.3	11.61	3.26	A"	0.9794
856.7	11.67	0.117	A"	0.9794
850.1	11.76	0.884	A"	0.9794
841.8	11.88	18.1	A'	0.9794
824.6	12.13	7.51	A"	0.9794
818.7	12.22	1.45	A'	0.9794
816.2	12.25	42.2	A"	0.9794
806.7	12.4	0.657	A'	0.9794
804	12.44	1.1	A"	0.9794
795.7	12.57	14.5	A"	0.9794
777.4	12.86	1.78	A"	0.9794
774.5	12.91	0.945	A'	0.9794
770.6	12.98	0.258	A"	0.9794
760.5	13.15	2.24	A'	0.9794
751.1	13.31	16.5	A"	0.9794
748.2	13.37	29.2	A"	0.9794
744	13.44	17.8	A"	0.9794
725.9	13.78	0	A"	0.9794
716.5	13.96	3.62	A'	0.9794
714.5	14	3.23	A"	0.9794
711.7	14.05	0.62	A'	0.9794
686.2	14.57	10.4	A'	0.9794
672.1	14.88	2.31	A"	0.9794
665.3	15.03	6.86	A'	0.9794
634	15.77	0.21	A"	0.9794
633.6	15.78	0.136	A'	0.9794
614.5	16.27	2.72	A'	0.9794
574.2	17.41	1.29	A"	0.9794
571.3	17.5	2.87	A'	0.9794
559.2	17.88	1.4	A'	0.9794
548.5	18.23	2.89	A"	0.9794
531.7	18.81	2.31	A'	0.9794
531	18.83	0.0012	A"	0.9794
526	19.01	0.548	A"	0.9794
507.7	19.7	6.02	A'	0.9794
499.2	20.03	1.25	A'	0.9794
484.3	20.65	1.02	A"	0.9794
469	21.32	5.49	A'	0.9794
464	21.55	0.0179	A"	0.9794
463.6	21.57	5.07	A"	0.9794
460.1	21.73	0.126	A'	0.9794
447.3	22.35	0.273	A'	0.9794
422.3	23.68	5.52	A"	0.9794
416.5	24.01	0.648	A"	0.9794
408.6	24.48	5.88	A'	0.9794
390.8	25.59	0.0325	A"	0.9794
350	28.57	0.74	A"	0.9794
333.8	29.96	0.648	A'	0.9794
332.7	30.06	0.133	A"	0.9794
318.3	31.42	1.24	A'	0.9794
282.6	35.38	0.001	A"	0.9794
249.1	40.15	0.91	A"	0.9794
227	44.06	2.16	A"	0.9794
225.5	44.34	0.27	A'	0.9794
199.5	50.12	1.1	A"	0.9794
177.4	56.37	0.315	A'	0.9794
162.5	61.54	0.0687	A"	0.9794
143.1	69.9	0.0394	A"	0.9794
133.9	74.66	0.012	A'	0.9794
109.9	90.96	0.0074	A"	0.9794
87.73	114	0.0623	A"	0.9794
68.88	145.2	0.0923	A"	0.9794
58.06	172.2	0.147	A'	0.9794
43.34	230.8	0.043	A"	0.9794
29.07	344	0.0021	A"	0.9794
19.3	518.1	0.0866	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