NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3105	3.221	0.972	A'	0.9597
3105	3.221	7.68	A'	0.9597
3100	3.225	2.26	A'	0.9597
3097	3.229	0.373	A'	0.9597
3096	3.23	0.161	A'	0.9597
3093	3.233	1.34	A'	0.9597
3092	3.234	4.17	A'	0.9597
3090	3.236	0.21	A'	0.9597
3084	3.243	0.68	A'	0.9597
3083	3.243	3.06	A'	0.9597
3082	3.245	0.25	A'	0.9597
3081	3.246	0.272	A'	0.9597
3081	3.246	0.47	A'	0.9597
3080	3.247	1.93	A'	0.9597
3079	3.248	0.872	A'	0.9597
3076	3.251	1.27	A'	0.9597
3075	3.252	1.3	A'	0.9597
3073	3.254	0.236	A'	0.9597
3073	3.254	0.318	A'	0.9597
3070	3.258	0.514	A'	0.9597
1596	6.264	123	A'	0.9691
1584	6.314	47	A'	0.9691
1582	6.323	136	A'	0.9691
1572	6.362	91.2	A'	0.9691
1558	6.419	17.3	A'	0.9691
1544	6.475	28	A'	0.9691
1543	6.481	46.8	A'	0.9691
1535	6.513	73.6	A'	0.9691
1530	6.535	57.7	A'	0.9691
1519	6.582	462	A'	0.9691
1513	6.61	31.4	A'	0.9691
1509	6.625	115	A'	0.9691
1492	6.702	26.2	A'	0.9691
1487	6.723	467	A'	0.9691
1469	6.806	143	A'	0.9691
1460	6.851	66.4	A'	0.9691
1443	6.93	0.0679	A'	0.9691
1435	6.967	9.36	A'	0.9691
1429	6.999	6.49	A'	0.9691
1426	7.013	31.2	A'	0.9691
1421	7.037	6.9	A'	0.9691
1399	7.15	49.1	A'	0.9691
1397	7.157	297	A'	0.9691
1380	7.245	22.2	A'	0.9691
1366	7.318	847	A'	0.9691
1362	7.342	321	A'	0.9691
1351	7.401	91.1	A'	0.9691
1346	7.431	652	A'	0.9691
1334	7.498	72.3	A'	0.9691
1305	7.66	40.9	A'	0.9691
1290	7.753	0.706	A'	0.9691
1287	7.769	21.2	A'	0.9691
1285	7.783	29.4	A'	0.9691
1278	7.822	6.01	A'	0.9691
1274	7.851	19.8	A'	0.9691
1266	7.898	5.94	A'	0.9691
1239	8.07	35.9	A'	0.9691
1235	8.1	410	A'	0.9691
1231	8.122	19.8	A'	0.9691
1222	8.186	57.9	A'	0.9691
1207	8.283	93.7	A'	0.9691
1202	8.32	38.2	A'	0.9691
1199	8.342	17.1	A'	0.9691
1186	8.429	280	A'	0.9691
1182	8.463	86.5	A'	0.9691
1179	8.483	15.1	A'	0.9691
1172	8.532	8.93	A'	0.9691
1168	8.565	1.97	A'	0.9691
1144	8.74	117	A'	0.9691
1121	8.92	5.53	A'	0.9691
1114	8.978	6.73	A'	0.9691
1101	9.082	37.4	A'	0.9691
1042	9.596	2.58	A'	0.9794
1035	9.666	13.2	A'	0.9794
1008	9.917	0.0007	A"	0.9794
1002	9.976	0.0026	A"	0.9794
986.1	10.14	0.0544	A"	0.9794
983.9	10.16	0.342	A"	0.9794
979.2	10.21	7.36	A'	0.9794
975.6	10.25	0.739	A'	0.9794
974.2	10.26	5.37	A"	0.9794
958.8	10.43	3.74	A"	0.9794
937.1	10.67	27.1	A"	0.9794
928.8	10.77	57.8	A"	0.9794
925.3	10.81	12	A"	0.9794
914.6	10.93	6.17	A"	0.9794
907.4	11.02	0.325	A'	0.9794
897.4	11.14	0.824	A"	0.9794
887.2	11.27	1.51	A"	0.9794
879.9	11.36	5.85	A'	0.9794
874.6	11.43	2.17	A"	0.9794
870.3	11.49	1.03	A"	0.9794
861.3	11.61	0.0643	A"	0.9794
856.7	11.67	0.876	A'	0.9794
856.2	11.68	0.113	A"	0.9794
839.4	11.91	1.67	A'	0.9794
827.6	12.08	33.6	A"	0.9794
815.9	12.26	1.97	A'	0.9794
814.5	12.28	3.41	A"	0.9794
786.5	12.71	10.7	A'	0.9794
767.9	13.02	8.39	A"	0.9794
764.2	13.09	3.17	A'	0.9794
763	13.11	0.45	A"	0.9794
756.8	13.21	43.3	A"	0.9794
754.8	13.25	19	A"	0.9794
753.9	13.27	7.85	A'	0.9794
741.7	13.48	0.381	A"	0.9794
734.5	13.61	22.3	A'	0.9794
725.9	13.78	2.53	A"	0.9794
724.2	13.81	5.46	A'	0.9794
708.1	14.12	0.252	A"	0.9794
695.2	14.38	14.7	A'	0.9794
674.7	14.82	1.99	A"	0.9794
632.2	15.82	19.4	A'	0.9794
625.6	15.98	4.28	A"	0.9794
622.4	16.07	2.58	A'	0.9794
615.8	16.24	0.867	A'	0.9794
594.8	16.81	0.66	A'	0.9794
555.4	18	14.8	A'	0.9794
538.1	18.59	0.0046	A"	0.9794
530.6	18.85	0.819	A'	0.9794
515.3	19.41	3.76	A"	0.9794
511.2	19.56	0.0251	A"	0.9794
511.2	19.56	35.9	A'	0.9794
503.7	19.85	0.328	A"	0.9794
491.9	20.33	26.2	A'	0.9794
476.2	21	3.82	A'	0.9794
453.5	22.05	0.919	A"	0.9794
448.1	22.32	0.0277	A'	0.9794
439.2	22.77	25.8	A"	0.9794
437	22.88	8.09	A'	0.9794
431.6	23.17	0.0001	A"	0.9794
418.4	23.9	0.536	A"	0.9794
411.4	24.31	0.0358	A"	0.9794
397.8	25.14	2.7	A"	0.9794
381.2	26.23	2.24	A'	0.9794
338.7	29.53	1.54	A"	0.9794
325	30.77	0.235	A"	0.9794
319.1	31.34	0.411	A'	0.9794
306.1	32.67	5.03	A'	0.9794
287.8	34.74	0.5	A"	0.9794
267.8	37.34	3.46	A"	0.9794
220.7	45.31	3.11	A'	0.9794
212.5	47.06	0.476	A"	0.9794
202.9	49.28	0.851	A"	0.9794
187.6	53.3	0.209	A'	0.9794
163.4	61.18	0.475	A"	0.9794
148.4	67.37	0.0592	A"	0.9794
127	78.76	1.2	A'	0.9794
111.7	89.54	0.0045	A"	0.9794
89.7	111.5	0.0073	A"	0.9794
64.32	155.5	1.04	A"	0.9794
50.55	197.8	0.0362	A"	0.9794
50.46	198.2	0.0288	A'	0.9794
28.53	350.5	0.709	A"	0.9794
23.79	420.4	0.241	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