NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3119	3.207	10.4	A'	0.9595
3107	3.219	44.8	A'	0.9595
3093	3.233	8.77	A'	0.9595
3089	3.237	9.96	A'	0.9595
3083	3.243	73	A'	0.9595
3079	3.248	50.6	A'	0.9595
3070	3.257	8.18	A'	0.9595
3069	3.258	65.5	A'	0.9595
3068	3.259	30.7	A'	0.9595
3061	3.266	22.9	A'	0.9595
3055	3.273	11.3	A'	0.9595
3054	3.274	16.8	A'	0.9595
3053	3.275	3.95	A'	0.9595
3050	3.279	0.327	A'	0.9595
3050	3.279	13.9	A'	0.9595
3049	3.28	6.66	A'	0.9595
3048	3.281	8.53	A'	0.9595
3046	3.283	16.1	A'	0.9595
3045	3.284	3.56	A'	0.9595
3044	3.285	2.35	A'	0.9595
1612	6.204	5.83	A'	0.9523
1605	6.229	1.1	A'	0.9523
1601	6.246	0.031	A'	0.9523
1596	6.264	2.33	A'	0.9523
1589	6.294	1.2	A'	0.9523
1581	6.326	0.237	A'	0.9523
1575	6.35	6.75	A'	0.9523
1558	6.419	0.49	A'	0.9523
1535	6.515	1.4	A'	0.9523
1526	6.551	0.772	A'	0.9523
1512	6.614	4.22	A'	0.9523
1507	6.636	9.35	A'	0.9523
1487	6.727	12.7	A'	0.9523
1470	6.802	24.1	A'	0.9523
1458	6.857	1.03	A'	0.9523
1455	6.871	3.87	A'	0.9523
1435	6.967	4.09	A'	0.9523
1430	6.994	5.01	A'	0.9523
1423	7.029	9.38	A'	0.9523
1416	7.06	1.35	A'	0.9523
1408	7.103	2.73	A'	0.9523
1379	7.253	0.554	A'	0.9523
1377	7.261	2.81	A'	0.9523
1366	7.32	1.12	A'	0.9523
1351	7.403	0.145	A'	0.9523
1349	7.412	1.35	A'	0.9523
1341	7.459	1.92	A'	0.9523
1335	7.493	5.55	A'	0.9523
1329	7.522	3.46	A'	0.9523
1314	7.612	0.624	A'	0.9523
1292	7.738	4.01	A'	0.9523
1289	7.757	1.55	A'	0.9523
1284	7.787	2.9	A'	0.9523
1273	7.855	7.87	A'	0.9523
1264	7.908	1.3	A'	0.9523
1258	7.946	0.567	A'	0.9523
1252	7.986	2.61	A'	0.9523
1238	8.075	5.73	A'	0.9523
1227	8.152	8.9	A'	0.9523
1208	8.281	0.281	A'	0.9523
1200	8.337	0.74	A'	0.9523
1189	8.412	1.2	A'	0.9523
1188	8.415	0.44	A'	0.9523
1182	8.459	3.01	A'	0.9523
1171	8.537	0.909	A'	0.9523
1168	8.558	3.57	A'	0.9523
1168	8.564	0.696	A'	0.9523
1150	8.693	2.77	A'	0.9523
1143	8.746	0.835	A'	0.9523
1119	8.934	3.51	A'	0.9523
1113	8.982	0.43	A'	0.9523
1071	9.339	0.0038	A'	0.9523
1033	9.683	2.65	A'	0.9563
1010	9.898	1.74	A'	0.9563
998.5	10.02	1.96	A'	0.9563
987.4	10.13	0.0003	A"	0.9563
986.2	10.14	0.0865	A"	0.9563
976.6	10.24	0.0051	A"	0.9563
964.3	10.37	0.0461	A"	0.9563
957.4	10.45	2.54	A'	0.9563
957	10.45	5.39	A"	0.9563
956.4	10.46	1.06	A"	0.9563
941.2	10.63	3.24	A"	0.9563
918.7	10.88	2.43	A'	0.9563
912.7	10.96	11.2	A"	0.9563
904.6	11.05	95.2	A"	0.9563
896.1	11.16	3.28	A"	0.9563
894.2	11.18	5.99	A'	0.9563
876.1	11.41	3.14	A"	0.9563
868.5	11.51	15.7	A"	0.9563
863.9	11.58	4.71	A'	0.9563
861	11.61	0.454	A"	0.9563
848.2	11.79	3.19	A"	0.9563
843.5	11.86	2.09	A'	0.9563
837.1	11.95	0.0513	A"	0.9563
826.6	12.1	1.62	A'	0.9563
818.7	12.21	27	A"	0.9563
811.7	12.32	12.2	A"	0.9563
806.1	12.41	0.908	A'	0.9563
791.1	12.64	15	A"	0.9563
772.6	12.94	0.42	A"	0.9563
767.2	13.04	0.178	A'	0.9563
760.5	13.15	3.46	A"	0.9563
758.3	13.19	0.0046	A"	0.9563
748.4	13.36	51.7	A"	0.9563
746.7	13.39	0.977	A'	0.9563
739.1	13.53	34.7	A"	0.9563
728.9	13.72	2.2	A"	0.9563
727.4	13.75	4.1	A'	0.9563
719.7	13.89	1.57	A"	0.9563
694.8	14.39	2.23	A'	0.9563
693.2	14.43	10.3	A'	0.9563
664	15.06	2.48	A"	0.9563
643.5	15.54	0.0721	A'	0.9563
635.9	15.73	1.71	A'	0.9563
617.6	16.19	0.507	A"	0.9563
617.6	16.19	2.78	A'	0.9563
593.9	16.84	1.2	A'	0.9563
576.3	17.35	1.83	A"	0.9563
559.9	17.86	2.22	A'	0.9563
545	18.35	0.25	A"	0.9563
533	18.76	0.844	A"	0.9563
532.6	18.78	7	A'	0.9563
522.8	19.13	2.89	A'	0.9563
520.3	19.22	0.0466	A"	0.9563
511.5	19.55	7.04	A'	0.9563
489.9	20.41	0.866	A'	0.9563
483	20.71	0.302	A"	0.9563
469	21.32	6.43	A"	0.9563
464	21.55	1.32	A'	0.9563
460.3	21.72	7.95	A"	0.9563
441.2	22.66	2.59	A'	0.9563
429.9	23.26	4.61	A"	0.9563
401.3	24.92	1.61	A"	0.9563
391.5	25.54	0.66	A'	0.9563
390.2	25.63	1.12	A"	0.9563
335.2	29.84	0.333	A"	0.9563
333.2	30.01	0.418	A'	0.9563
321	31.16	2.18	A"	0.9563
281.9	35.48	0.0912	A"	0.9563
276.6	36.16	0.879	A'	0.9563
267.8	37.34	0.332	A"	0.9563
260.6	38.37	0.383	A'	0.9563
214	46.72	1.76	A"	0.9563
191.4	52.25	0.878	A"	0.9563
185.2	54.01	0.599	A'	0.9563
162.2	61.66	0.0139	A"	0.9563
141	70.95	0.0017	A"	0.9563
136.3	73.35	0.325	A'	0.9563
113.5	88.08	0.0579	A"	0.9563
94.94	105.3	0.031	A"	0.9563
67.17	148.9	0.519	A"	0.9563
50.4	198.4	0.0336	A'	0.9563
44.25	226	0.0642	A"	0.9563
26.53	376.9	0.0568	A"	0.9563
23.38	427.8	0.0588	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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