NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3083	3.243	74.1	A'	0.9597
3064	3.263	8.88	A'	0.9597
3048	3.281	121	A'	0.9597
3046	3.283	256	A'	0.9597
3045	3.284	183	A'	0.9597
3044	3.285	32.3	A'	0.9597
3042	3.287	23	A'	0.9597
3035	3.295	37	A'	0.9597
3032	3.298	42.2	A'	0.9597
3029	3.302	1.48	A'	0.9597
3028	3.302	11.3	A'	0.9597
3027	3.304	14.5	A'	0.9597
3024	3.306	7.7	A'	0.9597
3023	3.307	2.97	A'	0.9597
3023	3.308	26.1	A'	0.9597
3021	3.31	2.18	A'	0.9597
1608	6.218	38.6	A'	0.9691
1603	6.24	7.56	A'	0.9691
1597	6.261	100	A'	0.9691
1588	6.296	54.3	A'	0.9691
1583	6.317	172	A'	0.9691
1573	6.356	40.3	A'	0.9691
1572	6.361	6.4	A'	0.9691
1552	6.442	8	A'	0.9691
1534	6.52	14.2	A'	0.9691
1523	6.564	71.8	A'	0.9691
1513	6.608	0.258	A'	0.9691
1509	6.629	0.502	A'	0.9691
1493	6.697	5.32	A'	0.9691
1473	6.788	1.43	A'	0.9691
1469	6.808	25.9	A'	0.9691
1464	6.829	7.79	A'	0.9691
1454	6.88	6.08	A'	0.9691
1430	6.993	69.8	A'	0.9691
1428	7.004	9.94	A'	0.9691
1423	7.027	1.25	A'	0.9691
1414	7.073	12.2	A'	0.9691
1410	7.092	1.8	A'	0.9691
1405	7.119	23.8	A'	0.9691
1389	7.201	10.7	A'	0.9691
1383	7.229	45	A'	0.9691
1370	7.297	10.2	A'	0.9691
1367	7.315	1.39	A'	0.9691
1365	7.328	6.68	A'	0.9691
1362	7.342	5.3	A'	0.9691
1350	7.409	9.73	A'	0.9691
1339	7.468	41.2	A'	0.9691
1327	7.534	30.5	A'	0.9691
1320	7.576	69.5	A'	0.9691
1311	7.63	240	A'	0.9691
1295	7.722	277	A'	0.9691
1291	7.743	6.07	A'	0.9691
1281	7.805	27.7	A'	0.9691
1261	7.93	237	A'	0.9691
1252	7.987	194	A'	0.9691
1235	8.1	18.5	A'	0.9691
1217	8.217	1.17	A'	0.9691
1212	8.253	2.45	A'	0.9691
1209	8.27	8.52	A'	0.9691
1203	8.309	43.8	A'	0.9691
1191	8.395	19	A'	0.9691
1175	8.509	30.8	A'	0.9691
1171	8.543	3.07	A'	0.9691
1163	8.602	2.65	A'	0.9691
1145	8.73	20.2	A'	0.9691
1141	8.766	0.255	A'	0.9691
1135	8.808	16.8	A'	0.9691
1127	8.873	3.95	A'	0.9691
1115	8.968	0.938	A'	0.9691
1085	9.213	0.0583	A'	0.9691
1083	9.233	9.19	A'	0.9691
1071	9.341	1.52	A'	0.9794
1046	9.557	1.85	A'	0.9794
1008	9.917	15	A'	0.9794
975.2	10.25	2.04	A'	0.9794
948.3	10.54	0.733	A'	0.9794
922.4	10.84	0.0355	A"	0.9794
919.2	10.88	3.25	A'	0.9794
915.2	10.93	0	A"	0.9794
909.6	10.99	0.394	A"	0.9794
908.4	11.01	0.0019	A"	0.9794
898.2	11.13	0.0377	A"	0.9794
895	11.17	0.218	A'	0.9794
892.1	11.21	0.26	A"	0.9794
866.7	11.54	1.04	A'	0.9794
837.2	11.95	35.3	A"	0.9794
830.2	12.05	119	A"	0.9794
822.1	12.16	0.035	A"	0.9794
814.5	12.28	2.83	A"	0.9794
807.9	12.38	3.97	A'	0.9794
801.1	12.48	6.54	A"	0.9794
797.9	12.53	7.21	A"	0.9794
786.7	12.71	3.41	A'	0.9794
786	12.72	1.25	A"	0.9794
776.1	12.88	2.83	A"	0.9794
769.5	13	0.0022	A"	0.9794
767	13.04	0.0977	A'	0.9794
761.4	13.13	1.74	A'	0.9794
754.2	13.26	2.66	A"	0.9794
748.7	13.36	0.614	A"	0.9794
745.4	13.42	0.0279	A"	0.9794
742.8	13.46	6.38	A'	0.9794
736.6	13.58	10.3	A"	0.9794
724.6	13.8	7.47	A"	0.9794
715.5	13.98	0.785	A'	0.9794
701.4	14.26	2.34	A"	0.9794
692.4	14.44	2.44	A'	0.9794
690.4	14.48	0.109	A"	0.9794
674.3	14.83	0.225	A"	0.9794
655.3	15.26	9.53	A'	0.9794
644.2	15.52	1.05	A"	0.9794
638.8	15.65	5.8	A'	0.9794
618.8	16.16	1.05	A'	0.9794
610	16.39	0.0832	A"	0.9794
602.3	16.6	5.23	A"	0.9794
601.7	16.62	8.74	A'	0.9794
599.9	16.67	0.0004	A"	0.9794
573.4	17.44	1.97	A"	0.9794
573.2	17.45	2.1	A'	0.9794
557.1	17.95	0.0742	A"	0.9794
555	18.02	1.13	A'	0.9794
543.9	18.38	3.93	A"	0.9794
536.2	18.65	0.109	A'	0.9794
529.4	18.89	0.472	A"	0.9794
516.8	19.35	0.272	A'	0.9794
516.3	19.37	0.0277	A"	0.9794
496.5	20.14	6.84	A'	0.9794
486.5	20.56	2.99	A'	0.9794
482.2	20.74	0	A"	0.9794
469.8	21.28	0.0745	A"	0.9794
454.8	21.99	3.34	A'	0.9794
435	22.99	4.1	A'	0.9794
415.1	24.09	8.27	A'	0.9794
402.3	24.85	0.0216	A"	0.9794
395.2	25.3	2.13	A'	0.9794
391.7	25.53	0.398	A'	0.9794
366.7	27.27	0.0002	A"	0.9794
356.1	28.08	1.13	A'	0.9794
353.6	28.28	0.0041	A"	0.9794
345.1	28.98	0.18	A"	0.9794
326.8	30.6	0.904	A"	0.9794
292.4	34.2	0.0009	A"	0.9794
284.4	35.16	0.794	A'	0.9794
271.4	36.85	0.605	A"	0.9794
266	37.6	0.0194	A'	0.9794
252.2	39.65	1.55	A"	0.9794
227.2	44.02	0.0204	A"	0.9794
198.4	50.41	7.66	A'	0.9794
190.5	52.48	0.0846	A"	0.9794
167.4	59.73	0.0135	A"	0.9794
155.9	64.15	0.0025	A"	0.9794
120.2	83.19	0.372	A"	0.9794
99.93	100.1	0.238	A"	0.9794
80.58	124.1	0.207	A"	0.9794
46.69	214.2	0.008	A"	0.9794
36.36	275	0.0433	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