NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3089	3.238	29.3	A'	0.9597
3079	3.248	63.4	A'	0.9597
3078	3.249	5.49	A'	0.9597
3077	3.25	38	A'	0.9597
3069	3.259	25.6	A'	0.9597
3067	3.26	53.7	A'	0.9597
3067	3.261	46.1	A'	0.9597
3066	3.261	19.7	A'	0.9597
3062	3.266	5.76	A'	0.9597
3060	3.268	7.89	A'	0.9597
3053	3.275	3.96	A'	0.9597
3051	3.278	2.23	A'	0.9597
3050	3.278	1.49	A'	0.9597
3049	3.279	8.8	A'	0.9597
3049	3.28	15.3	A'	0.9597
3048	3.281	12.7	A'	0.9597
3047	3.282	14.3	A'	0.9597
3045	3.284	3.72	A'	0.9597
3045	3.285	5.64	A'	0.9597
3044	3.285	1.37	A'	0.9597
1635	6.116	2.85	A'	0.9691
1631	6.132	0.336	A'	0.9691
1625	6.156	2.03	A'	0.9691
1622	6.165	0.642	A'	0.9691
1612	6.202	0.198	A'	0.9691
1600	6.248	0.074	A'	0.9691
1595	6.27	1.68	A'	0.9691
1571	6.367	0.42	A'	0.9691
1564	6.392	1.84	A'	0.9691
1558	6.417	1.81	A'	0.9691
1540	6.494	0.615	A'	0.9691
1519	6.585	14.3	A'	0.9691
1499	6.672	18.9	A'	0.9691
1493	6.697	7.52	A'	0.9691
1477	6.772	0.636	A'	0.9691
1458	6.859	13.6	A'	0.9691
1448	6.905	13.4	A'	0.9691
1432	6.983	8.01	A'	0.9691
1427	7.008	0.135	A'	0.9691
1421	7.037	0.807	A'	0.9691
1419	7.047	1.64	A'	0.9691
1402	7.135	0.529	A'	0.9691
1389	7.198	1.66	A'	0.9691
1388	7.206	0.0649	A'	0.9691
1383	7.231	1.64	A'	0.9691
1362	7.343	6.78	A'	0.9691
1341	7.46	4.5	A'	0.9691
1329	7.524	5.4	A'	0.9691
1325	7.546	1.18	A'	0.9691
1308	7.644	2.04	A'	0.9691
1295	7.72	1.6	A'	0.9691
1291	7.748	2.24	A'	0.9691
1280	7.81	2.45	A'	0.9691
1269	7.879	6.71	A'	0.9691
1261	7.931	4.42	A'	0.9691
1256	7.963	1.8	A'	0.9691
1245	8.035	0.864	A'	0.9691
1239	8.071	0.264	A'	0.9691
1232	8.116	4.85	A'	0.9691
1211	8.259	1.53	A'	0.9691
1200	8.332	0.0343	A'	0.9691
1196	8.36	0.7	A'	0.9691
1189	8.408	0.278	A'	0.9691
1179	8.48	0.105	A'	0.9691
1176	8.502	2.86	A'	0.9691
1162	8.603	1.59	A'	0.9691
1154	8.664	1.32	A'	0.9691
1147	8.715	0.272	A'	0.9691
1140	8.774	0.0244	A'	0.9691
1136	8.801	4.46	A'	0.9691
1103	9.07	0.32	A'	0.9691
1096	9.12	1.97	A'	0.9691
1053	9.496	3.14	A'	0.9794
1026	9.747	2.72	A'	0.9794
983	10.17	1.27	A'	0.9794
973	10.28	3.86	A'	0.9794
968.1	10.33	0.0032	A"	0.9794
965.3	10.36	0.0029	A"	0.9794
961.3	10.4	0.0006	A"	0.9794
954.5	10.48	0.036	A"	0.9794
936.3	10.68	4.9	A"	0.9794
924	10.82	7.74	A"	0.9794
904	11.06	0.581	A"	0.9794
900.1	11.11	0.706	A'	0.9794
898.6	11.13	98.7	A"	0.9794
894.5	11.18	1.01	A"	0.9794
881.4	11.35	5.25	A"	0.9794
877.1	11.4	1.21	A'	0.9794
873.8	11.44	5.64	A"	0.9794
865.9	11.55	10.2	A"	0.9794
861.1	11.61	5.7	A"	0.9794
856.8	11.67	3.66	A'	0.9794
849.4	11.77	1.09	A"	0.9794
845	11.83	14.3	A'	0.9794
843.5	11.85	0.901	A"	0.9794
825	12.12	8.83	A"	0.9794
817.7	12.23	3.04	A'	0.9794
802	12.47	14.4	A"	0.9794
792.3	12.62	4.57	A"	0.9794
786	12.72	2.38	A'	0.9794
777.6	12.86	1.39	A"	0.9794
770.9	12.97	0.96	A"	0.9794
767.5	13.03	0.176	A'	0.9794
763.6	13.1	1.76	A'	0.9794
756.5	13.22	0.379	A"	0.9794
748.4	13.36	0.933	A"	0.9794
744.4	13.43	36.8	A"	0.9794
744.1	13.44	20	A"	0.9794
732.4	13.65	2.27	A'	0.9794
720.1	13.89	1.82	A"	0.9794
713.7	14.01	3.49	A'	0.9794
683.8	14.62	0.204	A'	0.9794
674.1	14.83	0.699	A"	0.9794
649.6	15.4	2.09	A'	0.9794
640.1	15.62	3.6	A"	0.9794
634.5	15.76	0.807	A'	0.9794
625.5	15.99	0.844	A'	0.9794
606.4	16.49	12.3	A'	0.9794
557.4	17.94	0.372	A'	0.9794
552.4	18.1	1.81	A"	0.9794
546.8	18.29	1.52	A"	0.9794
544.8	18.36	2.17	A'	0.9794
536.3	18.65	0.443	A"	0.9794
528.8	18.91	0.445	A"	0.9794
524.1	19.08	0.548	A'	0.9794
496.5	20.14	0.0005	A'	0.9794
480.4	20.82	0.105	A'	0.9794
476.6	20.98	9.26	A"	0.9794
465	21.51	3.37	A"	0.9794
459.7	21.75	0.0229	A"	0.9794
442.1	22.62	2.51	A'	0.9794
424.9	23.53	2.07	A"	0.9794
418.7	23.89	1.53	A'	0.9794
408.5	24.48	1.47	A"	0.9794
392.7	25.46	0.287	A'	0.9794
389.7	25.66	0.219	A"	0.9794
363.6	27.5	0.0207	A"	0.9794
348.6	28.69	3.49	A'	0.9794
327.7	30.52	0.0124	A"	0.9794
292.9	34.14	1.69	A'	0.9794
285.4	35.03	0.101	A"	0.9794
265.1	37.72	1.21	A"	0.9794
231.2	43.25	0.79	A"	0.9794
222.1	45.03	0.1	A'	0.9794
212.7	47.01	0.321	A"	0.9794
197.7	50.57	0.0708	A'	0.9794
168.2	59.46	0.041	A"	0.9794
148.6	67.3	0.0736	A"	0.9794
113.4	88.22	0.82	A"	0.9794
112	89.29	0.0967	A'	0.9794
90.01	111.1	0.0524	A"	0.9794
64.63	154.7	0.0267	A"	0.9794
57.92	172.6	0.0839	A'	0.9794
53.7	186.2	0	A"	0.9794
31.01	322.4	0.0374	A"	0.9794
17.8	561.7	0.0775	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