NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3089	3.237	33.9	A'	0.9597
3079	3.248	68.8	A'	0.9597
3077	3.25	6.35	A'	0.9597
3077	3.25	50.9	A'	0.9597
3069	3.259	17.4	A'	0.9597
3067	3.261	37.7	A'	0.9597
3067	3.261	50.5	A'	0.9597
3066	3.262	8.19	A'	0.9597
3062	3.266	9.81	A'	0.9597
3060	3.268	8.59	A'	0.9597
3054	3.274	5.81	A'	0.9597
3051	3.278	20.1	A'	0.9597
3051	3.278	2.95	A'	0.9597
3050	3.279	10.5	A'	0.9597
3049	3.28	4.44	A'	0.9597
3048	3.281	18	A'	0.9597
3047	3.281	0.194	A'	0.9597
3046	3.283	1.87	A'	0.9597
3045	3.284	1.47	A'	0.9597
3044	3.285	1.11	A'	0.9597
1637	6.107	5.42	A'	0.9691
1628	6.144	0.963	A'	0.9691
1623	6.162	0.352	A'	0.9691
1620	6.171	0.204	A'	0.9691
1614	6.197	1.58	A'	0.9691
1603	6.24	0.389	A'	0.9691
1594	6.273	2.23	A'	0.9691
1565	6.389	0.198	A'	0.9691
1561	6.408	0.86	A'	0.9691
1547	6.466	0.948	A'	0.9691
1533	6.524	2.54	A'	0.9691
1517	6.592	1.61	A'	0.9691
1508	6.63	9.91	A'	0.9691
1501	6.664	12.9	A'	0.9691
1463	6.835	14.1	A'	0.9691
1461	6.844	1.22	A'	0.9691
1448	6.907	19.9	A'	0.9691
1437	6.957	2.19	A'	0.9691
1430	6.995	4.95	A'	0.9691
1425	7.015	2.17	A'	0.9691
1412	7.082	3.91	A'	0.9691
1402	7.132	0.276	A'	0.9691
1398	7.152	0.854	A'	0.9691
1383	7.229	0.0888	A'	0.9691
1367	7.315	1.92	A'	0.9691
1361	7.348	0.976	A'	0.9691
1349	7.415	4.87	A'	0.9691
1337	7.479	0.0724	A'	0.9691
1331	7.512	11.6	A'	0.9691
1307	7.65	1.09	A'	0.9691
1295	7.724	8.25	A'	0.9691
1290	7.754	0.355	A'	0.9691
1281	7.804	0.558	A'	0.9691
1276	7.836	9.82	A'	0.9691
1268	7.885	0.408	A'	0.9691
1260	7.936	2.95	A'	0.9691
1256	7.962	0.909	A'	0.9691
1222	8.182	2.56	A'	0.9691
1217	8.22	2.22	A'	0.9691
1210	8.265	2.02	A'	0.9691
1202	8.318	1.78	A'	0.9691
1192	8.389	0.287	A'	0.9691
1191	8.399	4.44	A'	0.9691
1185	8.439	0.836	A'	0.9691
1177	8.496	0.253	A'	0.9691
1161	8.615	0.614	A'	0.9691
1160	8.621	0.136	A'	0.9691
1148	8.709	0.203	A'	0.9691
1129	8.86	1.36	A'	0.9691
1126	8.878	0.254	A'	0.9691
1116	8.96	5.36	A'	0.9691
1097	9.113	0.0294	A'	0.9691
1049	9.531	3.86	A'	0.9794
1017	9.832	3.61	A'	0.9794
1009	9.91	2.59	A'	0.9794
969.6	10.31	0	A"	0.9794
965.1	10.36	0.005	A"	0.9794
959.4	10.42	0.0502	A"	0.9794
951.4	10.51	0.0002	A"	0.9794
942	10.62	3.78	A"	0.9794
930.8	10.74	1.01	A'	0.9794
925.7	10.8	5.17	A"	0.9794
908.1	11.01	0.812	A'	0.9794
905.6	11.04	0.158	A"	0.9794
898.8	11.13	102	A"	0.9794
888.7	11.25	0.32	A"	0.9794
878.2	11.39	0.116	A"	0.9794
876.4	11.41	2.97	A'	0.9794
873.1	11.45	9.8	A"	0.9794
867.2	11.53	1.48	A'	0.9794
862.6	11.59	5.5	A"	0.9794
860.2	11.62	10.3	A"	0.9794
854.1	11.71	8.74	A"	0.9794
843.5	11.86	14.8	A'	0.9794
833.5	12	0.111	A"	0.9794
821.6	12.17	3.32	A"	0.9794
818	12.22	0.0049	A'	0.9794
807.4	12.39	21.3	A"	0.9794
793.2	12.61	4.71	A"	0.9794
776.9	12.87	0.0163	A"	0.9794
774.4	12.91	0.23	A'	0.9794
768.4	13.01	3.28	A"	0.9794
759.8	13.16	0.0014	A"	0.9794
758.2	13.19	3.51	A'	0.9794
750.5	13.32	0.793	A'	0.9794
744.6	13.43	7.57	A"	0.9794
743	13.46	12.9	A"	0.9794
738.9	13.53	31.2	A"	0.9794
731.2	13.68	6.5	A'	0.9794
728.6	13.72	1.22	A'	0.9794
713.6	14.01	0.0478	A"	0.9794
699	14.31	1.06	A'	0.9794
690.9	14.47	1.34	A"	0.9794
649.3	15.4	10	A'	0.9794
634.5	15.76	1.19	A'	0.9794
629.5	15.89	4.24	A"	0.9794
626.9	15.95	0.186	A'	0.9794
604	16.56	2.3	A'	0.9794
565.9	17.67	2.25	A"	0.9794
563.4	17.75	5.05	A'	0.9794
535.8	18.66	1.54	A"	0.9794
532.4	18.78	0.479	A"	0.9794
530.9	18.83	0.954	A'	0.9794
522.8	19.13	0.145	A"	0.9794
511.3	19.56	1.76	A'	0.9794
498.4	20.06	0.529	A'	0.9794
479.2	20.87	1.25	A'	0.9794
472.8	21.15	0.0023	A"	0.9794
468.7	21.34	6.55	A"	0.9794
461.7	21.66	7.29	A"	0.9794
449.8	22.23	1.7	A'	0.9794
439.5	22.75	1.61	A'	0.9794
434.6	23.01	3.57	A"	0.9794
404.1	24.75	0.471	A"	0.9794
389.3	25.69	0.0295	A"	0.9794
381.5	26.21	2.82	A'	0.9794
357.3	27.98	0.007	A"	0.9794
347	28.82	2.19	A'	0.9794
325.5	30.72	0.0625	A"	0.9794
302.1	33.1	0.0486	A"	0.9794
289.5	34.54	0.386	A'	0.9794
260.7	38.35	0.139	A"	0.9794
242.7	41.21	0.24	A'	0.9794
221.7	45.1	0.158	A"	0.9794
212.5	47.05	1.72	A"	0.9794
166.9	59.92	0.392	A"	0.9794
157.6	63.46	0.393	A'	0.9794
149.2	67.02	0.047	A"	0.9794
135.3	73.91	0.358	A'	0.9794
112.7	88.72	0.0083	A"	0.9794
99.88	100.1	0.125	A"	0.9794
74.61	134	0.218	A"	0.9794
55.04	181.7	0.0771	A'	0.9794
44.32	225.6	0.0279	A"	0.9794
31.32	319.3	0.0181	A"	0.9794
18.84	530.8	0.0891	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