NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3119	3.206	13.2	A'	0.9597
3118	3.207	15.5	A'	0.9597
3101	3.224	2.25	A'	0.9597
3101	3.225	0.574	A'	0.9597
3090	3.236	11.4	A'	0.9597
3085	3.241	30.7	A'	0.9597
3085	3.242	20.3	A'	0.9597
3084	3.243	4.36	A'	0.9597
3076	3.251	7.36	A'	0.9597
3075	3.252	2.32	A'	0.9597
3074	3.253	3.42	A'	0.9597
3073	3.254	0.612	A'	0.9597
3070	3.257	0.955	A'	0.9597
3070	3.257	0.586	A'	0.9597
3069	3.258	0.739	A'	0.9597
3065	3.263	3	A'	0.9597
1608	6.218	0.201	A'	0.9691
1604	6.234	33.2	A'	0.9691
1600	6.249	41.4	A'	0.9691
1594	6.274	110	A'	0.9691
1581	6.325	302	A'	0.9691
1575	6.35	23.2	A'	0.9691
1573	6.357	45.4	A'	0.9691
1558	6.419	35.1	A'	0.9691
1551	6.447	21.7	A'	0.9691
1531	6.532	2.98	A'	0.9691
1522	6.571	13.7	A'	0.9691
1512	6.613	13	A'	0.9691
1503	6.655	10.7	A'	0.9691
1500	6.668	3.33	A'	0.9691
1488	6.722	0.205	A'	0.9691
1469	6.809	3.41	A'	0.9691
1456	6.868	20.8	A'	0.9691
1449	6.903	17.5	A'	0.9691
1439	6.95	23	A'	0.9691
1436	6.964	13.8	A'	0.9691
1435	6.97	18.4	A'	0.9691
1423	7.028	3.71	A'	0.9691
1417	7.057	6.83	A'	0.9691
1404	7.12	0.246	A'	0.9691
1394	7.172	0.365	A'	0.9691
1392	7.185	6.23	A'	0.9691
1381	7.243	24.2	A'	0.9691
1374	7.277	2.41	A'	0.9691
1364	7.329	13.6	A'	0.9691
1358	7.364	19.1	A'	0.9691
1352	7.399	23.3	A'	0.9691
1342	7.449	52.8	A'	0.9691
1332	7.51	137	A'	0.9691
1320	7.574	45.3	A'	0.9691
1307	7.652	67.9	A'	0.9691
1294	7.73	33.4	A'	0.9691
1289	7.76	2.98	A'	0.9691
1263	7.916	109	A'	0.9691
1254	7.973	16.3	A'	0.9691
1246	8.028	15.1	A'	0.9691
1229	8.138	21.5	A'	0.9691
1225	8.164	1.98	A'	0.9691
1221	8.192	39.4	A'	0.9691
1216	8.223	21.1	A'	0.9691
1203	8.313	32.3	A'	0.9691
1195	8.37	8.53	A'	0.9691
1184	8.446	49.8	A'	0.9691
1169	8.557	1.74	A'	0.9691
1159	8.631	0.886	A'	0.9691
1152	8.68	1.94	A'	0.9691
1147	8.721	1.67	A'	0.9691
1143	8.751	30.9	A'	0.9691
1127	8.872	1.64	A'	0.9691
1109	9.018	0.208	A'	0.9691
1088	9.195	0.427	A'	0.9691
1073	9.317	3.48	A'	0.9794
1052	9.506	3.39	A'	0.9794
1028	9.724	15.8	A'	0.9794
998.2	10.02	3.78	A'	0.9794
976.6	10.24	0.194	A"	0.9794
975.4	10.25	0.0102	A"	0.9794
971.1	10.3	0.131	A"	0.9794
963.1	10.38	0.132	A"	0.9794
958.4	10.43	1.14	A"	0.9794
950.7	10.52	0.836	A"	0.9794
942.9	10.61	1.05	A"	0.9794
929.4	10.76	0.602	A'	0.9794
916.1	10.92	0.263	A'	0.9794
907.4	11.02	0.0998	A"	0.9794
903.7	11.07	49.4	A"	0.9794
876.1	11.41	0.604	A'	0.9794
865.8	11.55	3.59	A'	0.9794
857.8	11.66	34.5	A"	0.9794
850.6	11.76	2.28	A'	0.9794
843.1	11.86	61	A"	0.9794
828.5	12.07	25.7	A"	0.9794
823.5	12.14	2.01	A'	0.9794
822.4	12.16	3.12	A"	0.9794
799.7	12.5	0.542	A"	0.9794
792.9	12.61	5.98	A"	0.9794
788	12.69	2.64	A'	0.9794
782.7	12.78	0.0069	A"	0.9794
759.8	13.16	0.0286	A"	0.9794
748.9	13.35	0.0594	A"	0.9794
748	13.37	1.55	A'	0.9794
738.4	13.54	12.1	A"	0.9794
732.1	13.66	1.16	A"	0.9794
721.9	13.85	0.621	A'	0.9794
706.2	14.16	2.42	A"	0.9794
699.2	14.3	0.361	A'	0.9794
685.2	14.6	1.64	A'	0.9794
677.4	14.76	0.0851	A"	0.9794
663	15.08	0.196	A'	0.9794
659.1	15.17	0.329	A"	0.9794
651.6	15.35	1.66	A'	0.9794
626.5	15.96	12.1	A"	0.9794
618.4	16.17	2.33	A'	0.9794
605.8	16.51	1.6	A"	0.9794
598.8	16.7	0.588	A"	0.9794
596.5	16.77	0.49	A"	0.9794
593.7	16.84	0.0992	A'	0.9794
582.2	17.18	2.31	A"	0.9794
574.8	17.4	0.331	A'	0.9794
562.5	17.78	0.0005	A"	0.9794
555.2	18.01	3.78	A'	0.9794
551.1	18.14	0.099	A"	0.9794
539.7	18.53	1.27	A'	0.9794
528.1	18.94	0.268	A'	0.9794
522.9	19.12	0.475	A"	0.9794
505	19.8	0.66	A'	0.9794
503.2	19.87	1.17	A"	0.9794
489.8	20.42	0.162	A'	0.9794
470.4	21.26	0.0384	A"	0.9794
464.4	21.53	0.226	A'	0.9794
463.5	21.58	0.159	A"	0.9794
439.4	22.76	0.94	A'	0.9794
421.9	23.7	0.0298	A"	0.9794
416.8	23.99	1.54	A'	0.9794
403.1	24.81	4.45	A'	0.9794
366.4	27.3	1.47	A"	0.9794
362.3	27.6	0.016	A'	0.9794
351.3	28.46	2.65	A"	0.9794
345.7	28.93	0.349	A"	0.9794
337	29.68	1.31	A"	0.9794
307.1	32.57	2.42	A'	0.9794
296.6	33.72	0.0994	A'	0.9794
290.4	34.43	0.734	A"	0.9794
273.7	36.53	0.663	A'	0.9794
258.3	38.72	0.163	A"	0.9794
241.3	41.44	0.53	A"	0.9794
223.8	44.69	0.654	A'	0.9794
211.7	47.23	0.245	A"	0.9794
179.6	55.67	0.44	A"	0.9794
169.8	58.9	0.0168	A"	0.9794
159	62.9	0.0645	A"	0.9794
112.8	88.65	1.63	A"	0.9794
80.76	123.8	3.51	A"	0.9794
78.63	127.2	0.021	A"	0.9794
45.14	221.6	0.0849	A"	0.9794
36.29	275.6	0.158	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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