NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3144	3.181	6.97	A'	0.9597
3144	3.181	5.01	A'	0.9597
3121	3.204	1.66	A'	0.9597
3119	3.206	3.75	A'	0.9597
3117	3.208	1.66	A'	0.9597
3113	3.212	0.407	A'	0.9597
3108	3.218	3.23	A'	0.9597
3106	3.219	1.3	A'	0.9597
3103	3.222	2.21	A'	0.9597
3101	3.225	0.746	A'	0.9597
3098	3.227	0.0981	A'	0.9597
3097	3.229	0.109	A'	0.9597
3096	3.23	0.101	A'	0.9597
3089	3.237	0.297	A'	0.9597
3089	3.237	0.301	A'	0.9597
3084	3.243	2.28	A'	0.9597
3083	3.243	0.419	A'	0.9597
3080	3.246	2.18	A'	0.9597
3080	3.247	0.619	A'	0.9597
3073	3.254	0.132	A'	0.9597
1600	6.251	174	A'	0.9691
1592	6.283	244	A'	0.9691
1580	6.33	88.4	A'	0.9691
1569	6.372	188	A'	0.9691
1560	6.409	252	A'	0.9691
1557	6.421	75.5	A'	0.9691
1538	6.501	800	A'	0.9691
1536	6.511	16.9	A'	0.9691
1533	6.525	46.2	A'	0.9691
1513	6.611	15.2	A'	0.9691
1507	6.636	21.4	A'	0.9691
1500	6.665	38.8	A'	0.9691
1488	6.719	80.4	A'	0.9691
1487	6.724	43.7	A'	0.9691
1462	6.841	12.2	A'	0.9691
1452	6.885	41.8	A'	0.9691
1439	6.95	33.2	A'	0.9691
1434	6.974	73.1	A'	0.9691
1427	7.007	561	A'	0.9691
1424	7.02	91.7	A'	0.9691
1393	7.178	34.2	A'	0.9691
1391	7.189	202	A'	0.9691
1385	7.222	149	A'	0.9691
1375	7.271	196	A'	0.9691
1360	7.353	20.4	A'	0.9691
1346	7.43	3.59	A'	0.9691
1343	7.447	1.33e+3	A'	0.9691
1333	7.503	75	A'	0.9691
1328	7.53	284	A'	0.9691
1312	7.619	432	A'	0.9691
1298	7.704	0.347	A'	0.9691
1291	7.747	18.3	A'	0.9691
1277	7.828	66.1	A'	0.9691
1274	7.848	171	A'	0.9691
1270	7.876	326	A'	0.9691
1256	7.959	22.4	A'	0.9691
1253	7.984	18.9	A'	0.9691
1238	8.075	117	A'	0.9691
1219	8.203	33	A'	0.9691
1210	8.264	330	A'	0.9691
1205	8.302	95.3	A'	0.9691
1193	8.383	231	A'	0.9691
1186	8.43	57.6	A'	0.9691
1172	8.533	14.6	A'	0.9691
1169	8.558	224	A'	0.9691
1164	8.591	587	A'	0.9691
1141	8.764	8.71	A'	0.9691
1130	8.847	4.74	A'	0.9691
1117	8.953	2.38	A'	0.9691
1105	9.047	14.5	A'	0.9691
1081	9.252	21.2	A'	0.9691
1059	9.446	20	A'	0.9794
1047	9.548	4.51	A'	0.9794
1039	9.628	22.4	A'	0.9794
1031	9.702	163	A'	0.9794
1007	9.926	0.0001	A"	0.9794
999.8	10	147	A'	0.9794
997.8	10.02	0.68	A"	0.9794
993.6	10.06	0.0647	A"	0.9794
974.8	10.26	27.6	A'	0.9794
974.3	10.26	2.98	A"	0.9794
968.8	10.32	1.79	A"	0.9794
965.5	10.36	0.251	A"	0.9794
957.8	10.44	1.62	A"	0.9794
945.9	10.57	0.0001	A"	0.9794
924.3	10.82	6.99	A'	0.9794
921.8	10.85	3.53	A"	0.9794
903.1	11.07	42.5	A"	0.9794
892.4	11.21	64.1	A'	0.9794
889.8	11.24	9.31	A"	0.9794
880.7	11.35	65.2	A'	0.9794
865.6	11.55	2.39	A"	0.9794
862.2	11.6	2.33	A"	0.9794
856.9	11.67	1.69	A"	0.9794
846.5	11.81	5.36	A"	0.9794
836.4	11.96	4.86	A'	0.9794
823.1	12.15	7.91	A"	0.9794
818.2	12.22	11.3	A"	0.9794
791.4	12.64	0.499	A'	0.9794
783.3	12.77	1.3	A"	0.9794
773	12.94	172	A'	0.9794
767.2	13.03	1.05	A"	0.9794
755.5	13.24	36.9	A"	0.9794
749.6	13.34	101	A"	0.9794
743.3	13.45	2.15	A"	0.9794
732.2	13.66	1.39	A"	0.9794
727.1	13.75	0.349	A'	0.9794
710.9	14.07	1.8	A"	0.9794
704.4	14.2	3.01	A"	0.9794
702.6	14.23	11.9	A'	0.9794
687.7	14.54	42.2	A'	0.9794
681.4	14.68	9.1	A'	0.9794
671.5	14.89	0.615	A"	0.9794
627.3	15.94	24.8	A'	0.9794
609.1	16.42	0.354	A"	0.9794
607.1	16.47	25.2	A'	0.9794
597.6	16.73	21.2	A'	0.9794
586.7	17.05	36.2	A'	0.9794
567.7	17.61	139	A'	0.9794
555.2	18.01	0.419	A"	0.9794
538.8	18.56	5.37	A'	0.9794
518.2	19.3	3.12	A'	0.9794
510	19.61	1.46	A"	0.9794
505.9	19.77	1.53	A"	0.9794
497.7	20.09	0.228	A"	0.9794
493.8	20.25	2.92	A'	0.9794
469.9	21.28	0	A"	0.9794
457.7	21.85	7.58	A'	0.9794
450.3	22.21	0.387	A"	0.9794
433	23.1	13.7	A"	0.9794
422.1	23.69	3.36	A'	0.9794
409.7	24.41	4.83	A"	0.9794
402.4	24.85	45.1	A'	0.9794
400.1	24.99	0.0368	A"	0.9794
382.6	26.13	0.0488	A"	0.9794
379	26.38	43.8	A'	0.9794
347.4	28.78	26.2	A'	0.9794
333	30.03	1.24	A"	0.9794
304.6	32.83	2.08	A"	0.9794
280.6	35.64	0.586	A'	0.9794
254.2	39.34	0.006	A"	0.9794
251.3	39.79	57.3	A'	0.9794
238.9	41.86	0.0334	A"	0.9794
214.7	46.57	0.484	A"	0.9794
175.6	56.94	0.0694	A'	0.9794
173.6	57.59	0.122	A"	0.9794
144.4	69.23	4.7	A'	0.9794
135.7	73.69	0.0292	A"	0.9794
112.5	88.92	3.41	A"	0.9794
78.05	128.1	0.592	A"	0.9794
69.3	144.3	0.0022	A"	0.9794
67.69	147.7	0.168	A'	0.9794
59.11	169.2	0.181	A"	0.9794
25.75	388.3	0.538	A"	0.9794
15.58	641.7	0.001	A"	0.9794
14.93	669.9	0.446	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