NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3096	3.23	8.77	A'	0.9597
3094	3.233	0.294	A'	0.9597
3093	3.233	58.8	A'	0.9597
3084	3.242	16.1	A'	0.9597
3082	3.245	9.42	A'	0.9597
3082	3.245	25.1	A'	0.9597
3079	3.248	0.0879	A'	0.9597
3075	3.252	6.12	A'	0.9597
3075	3.252	3.1	A'	0.9597
3070	3.257	0.0877	A'	0.9597
3070	3.257	0.277	A'	0.9597
3069	3.258	0.0894	A'	0.9597
3067	3.261	12.4	A'	0.9597
3066	3.262	1.65	A'	0.9597
3066	3.262	0.106	A'	0.9597
3066	3.262	0.13	A'	0.9597
3063	3.264	0.0003	A'	0.9597
3063	3.265	0.0205	A'	0.9597
1612	6.204	64.1	A'	0.9691
1607	6.223	62.6	A'	0.9691
1605	6.232	15	A'	0.9691
1599	6.254	182	A'	0.9691
1586	6.306	20.7	A'	0.9691
1576	6.347	13.1	A'	0.9691
1572	6.36	46	A'	0.9691
1570	6.369	25.8	A'	0.9691
1568	6.378	0.289	A'	0.9691
1557	6.423	1.61	A'	0.9691
1539	6.497	41.2	A'	0.9691
1532	6.525	6.51	A'	0.9691
1492	6.702	0.159	A'	0.9691
1487	6.727	0.0043	A'	0.9691
1474	6.782	58.1	A'	0.9691
1474	6.783	5.4	A'	0.9691
1463	6.837	0.0559	A'	0.9691
1462	6.842	1.65	A'	0.9691
1456	6.87	0.589	A'	0.9691
1446	6.915	2.69	A'	0.9691
1441	6.94	1.02	A'	0.9691
1436	6.963	16.9	A'	0.9691
1420	7.04	25.7	A'	0.9691
1417	7.059	0.795	A'	0.9691
1410	7.095	26.6	A'	0.9691
1406	7.111	1.52	A'	0.9691
1392	7.181	2.18	A'	0.9691
1391	7.187	61.5	A'	0.9691
1376	7.267	62.9	A'	0.9691
1373	7.285	9.95	A'	0.9691
1369	7.305	17.2	A'	0.9691
1359	7.36	5.12	A'	0.9691
1340	7.46	22	A'	0.9691
1337	7.482	3.53	A'	0.9691
1330	7.516	45	A'	0.9691
1330	7.518	44.9	A'	0.9691
1311	7.629	50	A'	0.9691
1304	7.669	15.2	A'	0.9691
1302	7.682	3.92	A'	0.9691
1275	7.842	1.64	A'	0.9691
1274	7.851	15.4	A'	0.9691
1234	8.106	5.62	A'	0.9691
1232	8.115	80.1	A'	0.9691
1229	8.139	32.3	A'	0.9691
1218	8.21	57.2	A'	0.9691
1208	8.281	0.0024	A'	0.9691
1203	8.309	1.32	A'	0.9691
1196	8.365	20.6	A'	0.9691
1184	8.443	14	A'	0.9691
1182	8.457	2.87	A'	0.9691
1176	8.504	70.2	A'	0.9691
1169	8.555	0.928	A'	0.9691
1151	8.689	1.54	A'	0.9691
1148	8.71	2.16	A'	0.9691
1124	8.899	1.3	A'	0.9691
1112	8.992	4.26	A'	0.9691
1086	9.205	0.24	A'	0.9794
1083	9.233	0.0089	A'	0.9794
1079	9.268	0.676	A'	0.9691
1075	9.302	0.342	A'	0.9794
1052	9.501	0.0035	A'	0.9794
990.7	10.09	0.12	A'	0.9794
979.3	10.21	0.0662	A"	0.9794
979.3	10.21	1.13	A"	0.9794
976.3	10.24	0.924	A'	0.9794
969.2	10.32	0	A"	0.9794
965.1	10.36	0.315	A"	0.9794
964.7	10.37	0	A"	0.9794
951.3	10.51	10.9	A'	0.9794
942.8	10.61	0.002	A'	0.9794
926.5	10.79	0.876	A'	0.9794
925.6	10.8	10.3	A"	0.9794
924	10.82	0.0001	A"	0.9794
908.9	11	74.1	A"	0.9794
903.6	11.07	0	A"	0.9794
889	11.25	53.7	A"	0.9794
871.2	11.48	1.59	A"	0.9794
867.1	11.53	0	A"	0.9794
860.9	11.62	0	A"	0.9794
840.7	11.9	0.0145	A'	0.9794
825.4	12.12	3.79	A'	0.9794
823.2	12.15	48.4	A"	0.9794
820.5	12.19	0	A"	0.9794
803.8	12.44	5.2	A'	0.9794
799.5	12.51	5.98	A"	0.9794
789.7	12.66	0.955	A"	0.9794
789.6	12.66	0.0003	A"	0.9794
776.3	12.88	1.09	A'	0.9794
764	13.09	0	A"	0.9794
762.5	13.11	15.1	A"	0.9794
759.3	13.17	0.162	A'	0.9794
754.2	13.26	0	A"	0.9794
742.4	13.47	0.0567	A'	0.9794
733.2	13.64	6.27	A"	0.9794
728	13.74	1.62	A'	0.9794
725.3	13.79	0	A"	0.9794
696.3	14.36	1.84	A'	0.9794
692.7	14.44	0	A"	0.9794
683.1	14.64	20.3	A"	0.9794
673.1	14.86	0	A"	0.9794
650.1	15.38	3.33	A"	0.9794
647.8	15.44	0.0085	A'	0.9794
633.7	15.78	0.402	A'	0.9794
617.9	16.18	2.85	A'	0.9794
616.7	16.21	3.96	A"	0.9794
604.7	16.54	11.3	A'	0.9794
596.5	16.77	0	A"	0.9794
569.1	17.57	0.53	A"	0.9794
565.5	17.68	0	A"	0.9794
565.1	17.7	11.6	A'	0.9794
556.3	17.98	1.22	A'	0.9794
553.2	18.08	1.41	A'	0.9794
536.8	18.63	2.37	A'	0.9794
531.2	18.83	0	A"	0.9794
522.4	19.14	0.307	A"	0.9794
511	19.57	0.0055	A'	0.9794
508.2	19.68	0	A"	0.9794
503.5	19.86	0.127	A"	0.9794
502.6	19.9	0.0691	A'	0.9794
491.4	20.35	0.752	A'	0.9794
485.7	20.59	3.31	A'	0.9794
474.9	21.06	0.183	A'	0.9794
465.9	21.47	0	A"	0.9794
459.6	21.76	0.0119	A"	0.9794
433.5	23.07	0.041	A'	0.9794
428.8	23.32	0.0029	A'	0.9794
397	25.19	0	A"	0.9794
374.8	26.68	0.0372	A'	0.9794
367.2	27.23	0	A"	0.9794
360.3	27.76	1.3	A"	0.9794
344.2	29.05	2.51	A"	0.9794
342.1	29.23	0.877	A'	0.9794
322.1	31.04	13.2	A'	0.9794
300.7	33.26	0	A"	0.9794
292.6	34.17	0.295	A"	0.9794
269.4	37.12	0	A"	0.9794
236.5	42.29	2.26	A'	0.9794
233.4	42.84	0.0339	A"	0.9794
222.7	44.9	0.697	A'	0.9794
210.7	47.47	5.46	A"	0.9794
195.8	51.07	0	A"	0.9794
181.2	55.2	0	A"	0.9794
163.3	61.23	3.11	A"	0.9794
145.5	68.71	0	A"	0.9794
124.8	80.11	0.0204	A"	0.9794
115.2	86.82	0.286	A'	0.9794
79.59	125.6	1.28	A"	0.9794
64.11	156	0	A"	0.9794
33.15	301.7	0	A"	0.9794
27.05	369.6	0.78	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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