NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3117	3.208	37.4	A'	0.9595
3104	3.222	23.1	A'	0.9595
3095	3.231	0.0156	A'	0.9595
3089	3.238	0.366	A'	0.9595
3084	3.243	19.8	A'	0.9595
3083	3.243	129	A'	0.9595
3075	3.253	3.9	A'	0.9595
3070	3.258	18.5	A'	0.9595
3069	3.259	39.5	A'	0.9595
3068	3.259	27.7	A'	0.9595
3055	3.273	43.4	A'	0.9595
3054	3.275	8.56	A'	0.9595
3053	3.275	1.02	A'	0.9595
3053	3.276	0.218	A'	0.9595
3049	3.28	16.8	A'	0.9595
3049	3.28	6.33	A'	0.9595
3048	3.281	3.1	A'	0.9595
3046	3.283	9.41	A'	0.9595
3046	3.283	4.28	A'	0.9595
3044	3.285	4.51	A'	0.9595
1612	6.205	6.71	A'	0.9523
1607	6.221	4.03	A'	0.9523
1602	6.241	2.08	A'	0.9523
1596	6.267	0.202	A'	0.9523
1588	6.298	1.16	A'	0.9523
1577	6.343	0.175	A'	0.9523
1561	6.407	0.675	A'	0.9523
1550	6.451	0.878	A'	0.9523
1533	6.524	1.44	A'	0.9523
1532	6.528	3.66	A'	0.9523
1524	6.561	0.497	A'	0.9523
1509	6.627	4.12	A'	0.9523
1481	6.752	5.83	A'	0.9523
1475	6.782	17.2	A'	0.9523
1460	6.848	8.47	A'	0.9523
1456	6.869	5.28	A'	0.9523
1436	6.964	9.66	A'	0.9523
1424	7.021	0.878	A'	0.9523
1421	7.037	1.18	A'	0.9523
1417	7.058	1.25	A'	0.9523
1391	7.19	0.632	A'	0.9523
1380	7.245	1.36	A'	0.9523
1375	7.274	0.002	A'	0.9523
1372	7.289	1.33	A'	0.9523
1356	7.374	0.692	A'	0.9523
1348	7.419	3.05	A'	0.9523
1339	7.468	4.72	A'	0.9523
1335	7.493	5.03	A'	0.9523
1333	7.5	4.72	A'	0.9523
1305	7.661	1.86	A'	0.9523
1292	7.739	0.266	A'	0.9523
1289	7.755	0.852	A'	0.9523
1281	7.804	1.83	A'	0.9523
1278	7.822	2.12	A'	0.9523
1271	7.869	7.03	A'	0.9523
1264	7.911	2.04	A'	0.9523
1255	7.968	14	A'	0.9523
1234	8.101	3.45	A'	0.9523
1228	8.141	4.76	A'	0.9523
1223	8.177	0.23	A'	0.9523
1203	8.309	0.2	A'	0.9523
1198	8.344	0.114	A'	0.9523
1194	8.376	0.419	A'	0.9523
1177	8.498	0.514	A'	0.9523
1174	8.519	1.44	A'	0.9523
1168	8.565	0.584	A'	0.9523
1162	8.603	2.08	A'	0.9523
1147	8.718	4.35	A'	0.9523
1143	8.745	7.43	A'	0.9523
1127	8.876	2.31	A'	0.9523
1119	8.938	1.85	A'	0.9523
1060	9.436	0.0152	A'	0.9563
1018	9.826	0.722	A'	0.9563
1006	9.945	1.69	A'	0.9563
997	10.03	2	A'	0.9563
987.5	10.13	0.0077	A"	0.9563
987.5	10.13	0.0004	A"	0.9563
971.2	10.3	1.76	A"	0.9563
958.9	10.43	0.029	A"	0.9563
957.3	10.45	5.88	A"	0.9563
954.3	10.48	3.22	A"	0.9563
944.1	10.59	0.157	A"	0.9563
930.9	10.74	0.156	A'	0.9563
918.4	10.89	2.22	A'	0.9563
911.4	10.97	4.17	A"	0.9563
902.4	11.08	83.9	A"	0.9563
899.8	11.11	1.55	A"	0.9563
898.2	11.13	0.398	A'	0.9563
878.9	11.38	49.4	A"	0.9563
874.9	11.43	1.57	A"	0.9563
861.3	11.61	20.5	A'	0.9563
849.1	11.78	0	A"	0.9563
848.5	11.79	0.875	A'	0.9563
843.7	11.85	0.0002	A"	0.9563
836.7	11.95	0.0522	A"	0.9563
824.1	12.13	6.44	A'	0.9563
817.6	12.23	28.7	A"	0.9563
817	12.24	0.0289	A"	0.9563
796.4	12.56	0.128	A'	0.9563
788.7	12.68	14.9	A"	0.9563
777.1	12.87	1.26	A'	0.9563
773.2	12.93	0.619	A"	0.9563
758.5	13.18	0.222	A"	0.9563
755	13.25	0.0316	A"	0.9563
747.3	13.38	1.57	A'	0.9563
744.1	13.44	2	A'	0.9563
742.5	13.47	35.1	A"	0.9563
739	13.53	46.6	A"	0.9563
733.3	13.64	10.4	A"	0.9563
721.5	13.86	4.37	A"	0.9563
703.8	14.21	5.08	A'	0.9563
678	14.75	6.86	A'	0.9563
667.8	14.98	0.0126	A"	0.9563
636.9	15.7	0.901	A'	0.9563
633.4	15.79	1.67	A'	0.9563
620.7	16.11	2.58	A'	0.9563
600.2	16.66	1.32	A"	0.9563
587.6	17.02	0.23	A"	0.9563
585.9	17.07	14.4	A'	0.9563
578.3	17.29	0.287	A'	0.9563
539	18.55	0.0079	A"	0.9563
533.9	18.73	1.24	A'	0.9563
531	18.83	0.0146	A"	0.9563
527.5	18.96	0.838	A'	0.9563
519.4	19.25	0.669	A"	0.9563
510.6	19.58	21.9	A'	0.9563
481.8	20.75	0.0705	A'	0.9563
468.5	21.34	9.93	A"	0.9563
468.1	21.36	0.0854	A'	0.9563
467	21.41	3.93	A"	0.9563
461.1	21.69	9.21	A"	0.9563
451.9	22.13	0.114	A"	0.9563
431.4	23.18	0.686	A'	0.9563
396.1	25.25	0.594	A"	0.9563
393.3	25.43	0.691	A'	0.9563
391.2	25.56	1.44	A"	0.9563
343.7	29.09	0.0008	A"	0.9563
332	30.12	1.29	A'	0.9563
308.2	32.45	1.99	A"	0.9563
307.1	32.56	2.02	A'	0.9563
282.7	35.37	1.05	A"	0.9563
257.7	38.8	0.617	A"	0.9563
229.7	43.54	0.542	A"	0.9563
227.4	43.98	0.574	A'	0.9563
200.3	49.94	0.505	A"	0.9563
178.5	56.01	0.374	A'	0.9563
159.4	62.73	0.0788	A"	0.9563
146.8	68.14	0.297	A"	0.9563
136.8	73.11	0.101	A'	0.9563
109.4	91.42	0.326	A"	0.9563
80.35	124.5	0.466	A"	0.9563
63.92	156.4	0.047	A"	0.9563
58.41	171.2	0.0847	A'	0.9563
50.54	197.9	0.0112	A"	0.9563
26.23	381.3	0.0038	A"	0.9563
20.76	481.7	0.094	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