NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3127	3.198	21.4	A'	0.9595
3123	3.202	14.1	A'	0.9595
3105	3.22	36.1	A'	0.9595
3096	3.23	12.6	A'	0.9595
3089	3.237	14.9	A'	0.9595
3089	3.238	41.1	A'	0.9595
3082	3.245	1.88	A'	0.9595
3081	3.246	38.7	A'	0.9595
3077	3.25	60.1	A'	0.9595
3077	3.25	24.7	A'	0.9595
3073	3.254	38.1	A'	0.9595
3069	3.259	30.5	A'	0.9595
3069	3.259	44.5	A'	0.9595
3061	3.267	8.16	A'	0.9595
3061	3.267	6.54	A'	0.9595
3059	3.269	0.664	A'	0.9595
3051	3.278	4.31	A'	0.9595
3051	3.278	4.74	A'	0.9595
3047	3.282	1.24	A'	0.9595
3047	3.282	0.788	A'	0.9595
1601	6.245	0.125	A'	0.9523
1598	6.256	1.82	A'	0.9523
1597	6.262	0.176	A'	0.9523
1593	6.279	0.834	A'	0.9523
1587	6.301	0.144	A'	0.9523
1581	6.325	2.13	A'	0.9523
1577	6.343	3.14	A'	0.9523
1551	6.447	0.0707	A'	0.9523
1539	6.496	0.304	A'	0.9523
1538	6.502	0.825	A'	0.9523
1509	6.626	12.1	A'	0.9523
1499	6.672	17.7	A'	0.9523
1490	6.712	18.2	A'	0.9523
1481	6.753	17.6	A'	0.9523
1458	6.859	5.4	A'	0.9523
1454	6.876	11.8	A'	0.9523
1444	6.927	8.94	A'	0.9523
1438	6.955	35.7	A'	0.9523
1425	7.018	2.39	A'	0.9523
1423	7.026	7.74	A'	0.9523
1416	7.064	3.64	A'	0.9523
1411	7.088	2.64	A'	0.9523
1375	7.273	5.98	A'	0.9523
1371	7.296	7.6	A'	0.9523
1338	7.475	4.21	A'	0.9523
1330	7.518	2.78	A'	0.9523
1323	7.561	0.829	A'	0.9523
1318	7.586	0.159	A'	0.9523
1312	7.623	0.611	A'	0.9523
1310	7.633	1.53	A'	0.9523
1303	7.675	0.486	A'	0.9523
1293	7.734	0.53	A'	0.9523
1283	7.795	0.886	A'	0.9523
1277	7.833	0.0607	A'	0.9523
1263	7.917	0.113	A'	0.9523
1245	8.031	3.93	A'	0.9523
1228	8.147	6.42	A'	0.9523
1220	8.197	1.64	A'	0.9523
1212	8.249	8.33	A'	0.9523
1206	8.289	2.6	A'	0.9523
1199	8.34	6.57	A'	0.9523
1197	8.357	0.973	A'	0.9523
1185	8.438	0.93	A'	0.9523
1181	8.469	0.94	A'	0.9523
1172	8.53	1.12	A'	0.9523
1172	8.536	0.145	A'	0.9523
1152	8.678	0.211	A'	0.9523
1150	8.692	0.395	A'	0.9523
1113	8.985	0.0495	A'	0.9523
1105	9.052	0.312	A'	0.9523
1102	9.075	0.687	A'	0.9523
1058	9.451	3.4	A'	0.9563
1044	9.574	1.32	A'	0.9563
1040	9.616	0.57	A'	0.9563
1035	9.661	5.01	A'	0.9563
1017	9.832	2.02	A'	0.9563
1000	9.999	1.19	A'	0.9563
985.5	10.15	0.0517	A"	0.9563
985.5	10.15	0.0029	A"	0.9563
980.1	10.2	0.0017	A"	0.9563
971.1	10.3	0.0009	A"	0.9563
970.9	10.3	0.0002	A"	0.9563
942.1	10.61	7.7	A"	0.9563
941.8	10.62	0.334	A"	0.9563
935.2	10.69	1.45	A"	0.9563
926.2	10.8	0.985	A'	0.9563
893.6	11.19	1.77	A'	0.9563
886.8	11.28	40.1	A"	0.9563
886	11.29	0.0008	A"	0.9563
874.1	11.44	2.77	A'	0.9563
867.6	11.53	23.5	A"	0.9563
866.2	11.54	2.08	A'	0.9563
865.9	11.55	0.0518	A"	0.9563
862.8	11.59	17.3	A"	0.9563
861.9	11.6	8.58	A"	0.9563
851.6	11.74	0.561	A"	0.9563
806.4	12.4	34.4	A"	0.9563
805.5	12.42	24	A"	0.9563
779.8	12.82	0.771	A"	0.9563
775.5	12.9	0.0501	A"	0.9563
771.2	12.97	0.712	A'	0.9563
761.1	13.14	3.93	A'	0.9563
758.5	13.18	20.3	A"	0.9563
755	13.24	59.3	A"	0.9563
743.3	13.45	0.301	A"	0.9563
739	13.53	34.9	A"	0.9563
738.4	13.54	1.09	A'	0.9563
725.5	13.78	0.0268	A'	0.9563
715.6	13.97	2.35	A"	0.9563
714	14	0.229	A'	0.9563
703.8	14.21	3.15	A"	0.9563
698.7	14.31	1.14	A'	0.9563
675.2	14.81	5.93	A"	0.9563
651.6	15.35	6.44	A'	0.9563
647.3	15.45	2.37	A"	0.9563
635.8	15.73	0.705	A'	0.9563
624.3	16.02	3.43	A'	0.9563
587.1	17.03	1.56	A'	0.9563
581.7	17.19	2.85	A'	0.9563
565.2	17.69	0.0046	A"	0.9563
549.9	18.19	5.36	A"	0.9563
542	18.45	1.07	A"	0.9563
534.6	18.71	0.947	A'	0.9563
525.6	19.03	0.0048	A"	0.9563
519.1	19.26	0.224	A'	0.9563
517.2	19.34	0.725	A"	0.9563
494.6	20.22	2.53	A'	0.9563
482.3	20.73	4.69	A'	0.9563
460.8	21.7	3.06	A'	0.9563
458.8	21.8	2.29	A"	0.9563
434	23.04	7.02	A"	0.9563
424.4	23.56	4.49	A"	0.9563
423.6	23.6	0.623	A'	0.9563
412.5	24.24	0.0251	A"	0.9563
402.1	24.87	0.016	A"	0.9563
400.1	24.99	2.47	A'	0.9563
346.4	28.87	0.0223	A"	0.9563
343.9	29.08	0.0952	A'	0.9563
321.5	31.11	0.29	A"	0.9563
284.6	35.14	0.0838	A'	0.9563
260.4	38.41	2.92	A"	0.9563
247	40.48	0.282	A"	0.9563
217.1	46.05	0.0061	A"	0.9563
207.9	48.1	0.227	A'	0.9563
205.9	48.56	0.0292	A'	0.9563
179.3	55.77	0.0921	A"	0.9563
144.2	69.36	0.867	A"	0.9563
132.2	75.66	0.0957	A'	0.9563
119.3	83.82	0.169	A"	0.9563
111.4	89.78	0.0941	A"	0.9563
78.55	127.3	0.0011	A"	0.9563
68.6	145.8	0.0466	A'	0.9563
52.84	189.2	0.0175	A"	0.9563
46.29	216	0.526	A"	0.9563
17.95	557	0.0065	A"	0.9563
15.98	625.7	0.0077	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