NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	15.6	A'	0.9595
3102	3.224	26.3	A'	0.9595
3095	3.231	4.27	A'	0.9595
3092	3.234	37.3	A'	0.9595
3088	3.238	31.7	A'	0.9595
3080	3.247	41.8	A'	0.9595
3077	3.25	54.8	A'	0.9595
3076	3.25	3.42	A'	0.9595
3070	3.258	11.3	A'	0.9595
3069	3.258	66.9	A'	0.9595
3068	3.259	35.4	A'	0.9595
3061	3.267	6.04	A'	0.9595
3060	3.267	10.7	A'	0.9595
3055	3.273	17.9	A'	0.9595
3053	3.275	7.46	A'	0.9595
3051	3.278	4.27	A'	0.9595
3051	3.278	5.07	A'	0.9595
3048	3.281	6.83	A'	0.9595
3046	3.282	0.471	A'	0.9595
3045	3.284	5.74	A'	0.9595
1605	6.23	2.12	A'	0.9523
1601	6.247	3.23	A'	0.9523
1597	6.26	1.52	A'	0.9523
1595	6.271	1.55	A'	0.9523
1589	6.293	0.277	A'	0.9523
1584	6.313	3.87	A'	0.9523
1578	6.338	0.255	A'	0.9523
1569	6.375	4.7	A'	0.9523
1534	6.518	0.475	A'	0.9523
1533	6.523	4.63	A'	0.9523
1523	6.565	0.658	A'	0.9523
1493	6.7	14.8	A'	0.9523
1485	6.732	21.6	A'	0.9523
1472	6.792	6.62	A'	0.9523
1458	6.857	4.66	A'	0.9523
1456	6.87	13.8	A'	0.9523
1443	6.931	0.876	A'	0.9523
1429	7	17.2	A'	0.9523
1423	7.028	1.79	A'	0.9523
1418	7.051	3.2	A'	0.9523
1414	7.072	0.254	A'	0.9523
1411	7.086	1.58	A'	0.9523
1376	7.269	0.122	A'	0.9523
1364	7.329	1.1	A'	0.9523
1347	7.422	1.91	A'	0.9523
1342	7.454	3.73	A'	0.9523
1340	7.464	5.15	A'	0.9523
1320	7.575	2.85	A'	0.9523
1319	7.58	3.69	A'	0.9523
1304	7.671	0.042	A'	0.9523
1294	7.725	0.211	A'	0.9523
1289	7.757	3.06	A'	0.9523
1283	7.792	1.02	A'	0.9523
1283	7.797	0.686	A'	0.9523
1264	7.912	0.163	A'	0.9523
1251	7.992	1.13	A'	0.9523
1235	8.094	6.19	A'	0.9523
1222	8.181	2.41	A'	0.9523
1219	8.201	3.08	A'	0.9523
1211	8.259	15.2	A'	0.9523
1205	8.297	4.38	A'	0.9523
1198	8.35	0.181	A'	0.9523
1187	8.423	0.165	A'	0.9523
1177	8.497	8.66	A'	0.9523
1172	8.532	0.0033	A'	0.9523
1167	8.571	0.256	A'	0.9523
1163	8.601	1.6	A'	0.9523
1150	8.695	1.16	A'	0.9523
1147	8.716	0.381	A'	0.9523
1103	9.067	0.346	A'	0.9523
1101	9.083	0.848	A'	0.9523
1080	9.262	0.609	A'	0.9523
1042	9.6	2.33	A'	0.9563
1036	9.655	2.97	A'	0.9563
1025	9.759	2.39	A'	0.9563
985.5	10.15	0.0104	A"	0.9563
985.4	10.15	0.0131	A"	0.9563
972.9	10.28	0.0606	A"	0.9563
972.3	10.29	0.0002	A"	0.9563
970.6	10.3	0.526	A'	0.9563
961.9	10.4	0.0151	A"	0.9563
957.2	10.45	0.775	A"	0.9563
948	10.55	1.59	A'	0.9563
942.2	10.61	5.16	A"	0.9563
941.2	10.62	3.27	A"	0.9563
897.6	11.14	35	A"	0.9563
894.7	11.18	7.7	A'	0.9563
888.7	11.25	5.12	A"	0.9563
879.6	11.37	58.2	A"	0.9563
875.5	11.42	3.27	A'	0.9563
867.2	11.53	5.01	A"	0.9563
866.8	11.54	4.28	A"	0.9563
864.1	11.57	11.3	A"	0.9563
863	11.59	1.72	A'	0.9563
844.2	11.85	0.17	A'	0.9563
815.2	12.27	0.453	A"	0.9563
810.7	12.34	7.56	A"	0.9563
802.1	12.47	73.2	A"	0.9563
799.2	12.51	0.0772	A"	0.9563
780.7	12.81	0.392	A"	0.9563
774.1	12.92	0.838	A"	0.9563
771.5	12.96	1.96	A'	0.9563
763.5	13.1	9.8	A"	0.9563
763.3	13.1	8.08	A'	0.9563
743.1	13.46	20.5	A"	0.9563
742.6	13.47	34.2	A"	0.9563
738.3	13.54	4.81	A'	0.9563
725.5	13.78	0.411	A'	0.9563
720	13.89	7.03	A"	0.9563
714.8	13.99	0.772	A'	0.9563
704.5	14.2	8.63	A'	0.9563
696.5	14.36	8	A"	0.9563
674.1	14.83	1.88	A"	0.9563
672.8	14.86	4.44	A'	0.9563
639.3	15.64	8.95	A'	0.9563
607.1	16.47	0.0002	A"	0.9563
600.9	16.64	6.03	A'	0.9563
586.5	17.05	1.13	A"	0.9563
565.3	17.69	0.842	A'	0.9563
551.2	18.14	0.101	A"	0.9563
546.6	18.29	0.361	A'	0.9563
536.1	18.65	5.52	A"	0.9563
527	18.97	2.3	A"	0.9563
525.2	19.04	6.12	A'	0.9563
520.6	19.21	5.28	A'	0.9563
517.5	19.33	0.0283	A"	0.9563
510	19.61	1.54	A'	0.9563
488.5	20.47	2.06	A'	0.9563
479.4	20.86	0.331	A"	0.9563
460.4	21.72	0.122	A'	0.9563
435.5	22.96	8.29	A"	0.9563
422.1	23.69	3.93	A"	0.9563
421.3	23.74	0.325	A'	0.9563
411.7	24.29	0.519	A"	0.9563
411.3	24.31	5.51	A'	0.9563
387.8	25.78	0.32	A"	0.9563
366.9	27.26	2.85	A'	0.9563
343	29.15	0.508	A"	0.9563
320	31.25	0.189	A'	0.9563
301.5	33.17	0.7	A"	0.9563
282.5	35.4	0.666	A"	0.9563
252.7	39.58	2.32	A"	0.9563
239.2	41.81	0.494	A'	0.9563
223.4	44.77	0.128	A"	0.9563
180.4	55.44	0.785	A"	0.9563
173.6	57.61	0.0496	A'	0.9563
153.6	65.12	1.43	A"	0.9563
145.1	68.91	0.0073	A"	0.9563
129.3	77.37	0.0203	A'	0.9563
116.5	85.86	0.252	A"	0.9563
86.28	115.9	0.393	A"	0.9563
64.53	155	0.0218	A"	0.9563
60.94	164.1	0.0984	A'	0.9563
49.94	200.2	0.0124	A"	0.9563
25.65	389.8	0.0297	A"	0.9563
18.23	548.6	0.0535	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