NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	4.46	A'	0.9597
3116	3.209	2.17	A'	0.9597
3115	3.21	1.74	A'	0.9597
3113	3.212	1.97	A'	0.9597
3107	3.219	7.03	A'	0.9597
3106	3.22	1.99	A'	0.9597
3101	3.224	0.32	A'	0.9597
3096	3.23	0.129	A'	0.9597
3095	3.231	0.208	A'	0.9597
3093	3.233	0.959	A'	0.9597
3091	3.235	0.556	A'	0.9597
3090	3.236	0.427	A'	0.9597
3084	3.243	2.03	A'	0.9597
3083	3.244	0.743	A'	0.9597
3082	3.244	3.15	A'	0.9597
3080	3.247	0.968	A'	0.9597
3080	3.247	0.0364	A'	0.9597
3079	3.248	2.22	A'	0.9597
3078	3.248	0.584	A'	0.9597
3073	3.254	0.209	A'	0.9597
1588	6.297	48.8	A'	0.9691
1581	6.327	261	A'	0.9691
1579	6.331	25.8	A'	0.9691
1567	6.382	176	A'	0.9691
1559	6.414	39.5	A'	0.9691
1556	6.426	260	A'	0.9691
1540	6.495	1.07e+3	A'	0.9691
1538	6.5	93.7	A'	0.9691
1537	6.505	28.7	A'	0.9691
1521	6.575	338	A'	0.9691
1513	6.608	53	A'	0.9691
1502	6.659	19.9	A'	0.9691
1495	6.687	343	A'	0.9691
1492	6.705	11	A'	0.9691
1478	6.766	10.5	A'	0.9691
1462	6.839	147	A'	0.9691
1444	6.923	150	A'	0.9691
1438	6.953	24.7	A'	0.9691
1436	6.965	63.6	A'	0.9691
1427	7.01	41.8	A'	0.9691
1424	7.02	7.26	A'	0.9691
1392	7.184	208	A'	0.9691
1383	7.229	11.9	A'	0.9691
1374	7.278	165	A'	0.9691
1364	7.333	6.62	A'	0.9691
1354	7.383	33.8	A'	0.9691
1351	7.404	594	A'	0.9691
1337	7.48	1.6e+3	A'	0.9691
1331	7.514	40.8	A'	0.9691
1319	7.584	17.3	A'	0.9691
1300	7.692	130	A'	0.9691
1287	7.771	13.9	A'	0.9691
1275	7.842	1.24	A'	0.9691
1266	7.901	532	A'	0.9691
1265	7.905	47.4	A'	0.9691
1259	7.943	28.7	A'	0.9691
1252	7.985	216	A'	0.9691
1243	8.045	23.9	A'	0.9691
1230	8.133	566	A'	0.9691
1223	8.176	6.47	A'	0.9691
1216	8.225	55.7	A'	0.9691
1208	8.275	24.8	A'	0.9691
1193	8.381	228	A'	0.9691
1187	8.428	140	A'	0.9691
1172	8.532	72.2	A'	0.9691
1170	8.544	14.6	A'	0.9691
1165	8.583	63.6	A'	0.9691
1149	8.701	0.128	A'	0.9691
1131	8.841	157	A'	0.9691
1118	8.945	1.79	A'	0.9691
1094	9.142	8.98	A'	0.9691
1083	9.233	38.2	A'	0.9794
1053	9.495	58.2	A'	0.9794
1038	9.63	35.5	A'	0.9794
1030	9.708	32.5	A'	0.9794
1007	9.93	0.0005	A"	0.9794
1003	9.974	0.0001	A"	0.9794
979.5	10.21	1.18	A'	0.9794
976.2	10.24	0.431	A"	0.9794
974.3	10.26	1.94	A"	0.9794
970.4	10.3	0.829	A"	0.9794
968.5	10.33	1.72	A"	0.9794
966	10.35	0.532	A"	0.9794
954.3	10.48	1.34	A"	0.9794
922.2	10.84	4.78	A"	0.9794
919.3	10.88	0.626	A'	0.9794
903.7	11.07	49	A"	0.9794
895	11.17	0.973	A"	0.9794
892	11.21	12.5	A'	0.9794
886.6	11.28	33.4	A"	0.9794
881.4	11.35	0.265	A"	0.9794
879.8	11.37	15.5	A'	0.9794
864.6	11.57	0.049	A"	0.9794
859.4	11.64	50.4	A'	0.9794
843.5	11.86	0.144	A'	0.9794
835.6	11.97	20.8	A"	0.9794
829.9	12.05	15.4	A"	0.9794
824.5	12.13	2.74	A"	0.9794
816.9	12.24	12.7	A"	0.9794
798.6	12.52	0.152	A'	0.9794
791	12.64	2.9	A'	0.9794
775	12.9	0.0106	A"	0.9794
764.1	13.09	8.77	A"	0.9794
755.8	13.23	32	A"	0.9794
755.1	13.24	35.9	A"	0.9794
733.4	13.63	1.27	A"	0.9794
730.3	13.69	0.206	A'	0.9794
721.1	13.87	2.09	A"	0.9794
717.7	13.93	4.47	A'	0.9794
704.5	14.19	12.1	A"	0.9794
701.3	14.26	0.274	A'	0.9794
685.5	14.59	15.7	A'	0.9794
670.3	14.92	0.472	A'	0.9794
656.3	15.24	0.0048	A"	0.9794
609.9	16.4	0.0811	A'	0.9794
604.8	16.53	0.244	A"	0.9794
591.7	16.9	87.8	A'	0.9794
561.6	17.81	0.319	A"	0.9794
552.3	18.1	8.61	A'	0.9794
540.8	18.49	38.2	A'	0.9794
531.2	18.82	21.7	A'	0.9794
523	19.12	1.57	A"	0.9794
508.1	19.68	0.469	A'	0.9794
507.8	19.69	0.465	A"	0.9794
501.3	19.95	0.125	A"	0.9794
490.9	20.37	28	A'	0.9794
479.9	20.84	8.67	A'	0.9794
472.7	21.15	1.4	A"	0.9794
453.2	22.07	0.011	A"	0.9794
445.1	22.47	7.2	A'	0.9794
434.5	23.02	14.1	A"	0.9794
432.4	23.13	0.352	A'	0.9794
414.6	24.12	7.98	A"	0.9794
400.2	24.99	4.22	A'	0.9794
393.9	25.39	0.0124	A"	0.9794
368.3	27.15	0.0461	A"	0.9794
355.7	28.11	13.1	A'	0.9794
353	28.33	0.0488	A"	0.9794
302.8	33.02	0.0014	A'	0.9794
292.4	34.21	3	A"	0.9794
274.3	36.46	0.584	A"	0.9794
238.4	41.94	2.16	A'	0.9794
235.6	42.44	1.49	A"	0.9794
220	45.46	0.0194	A"	0.9794
191.2	52.29	4.43	A"	0.9794
159.4	62.73	0.0017	A'	0.9794
152.2	65.71	0.0572	A"	0.9794
144.2	69.36	0.361	A'	0.9794
131.7	75.91	0.717	A"	0.9794
96.48	103.7	0.211	A"	0.9794
93.45	107	0.418	A"	0.9794
65.39	152.9	0.0173	A"	0.9794
62.25	160.6	0.37	A'	0.9794
35.54	281.3	0.0025	A"	0.9794
26.71	374.5	0.223	A"	0.9794
15.84	631.2	0.753	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