NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3117	3.208	0.8809	B	0.9597
3117	3.209	0	A	0.9597
3109	3.216	0	A	0.9597
3109	3.216	8.868	B	0.9597
3106	3.22	2.391	B	0.9597
3106	3.22	0	A	0.9597
3096	3.23	0	A	0.9597
3096	3.23	1.875	B	0.9597
3088	3.238	0	A	0.9597
3088	3.238	3.926	B	0.9597
3085	3.242	1.891	B	0.9597
3085	3.242	0	A	0.9597
3082	3.244	0	A	0.9597
3082	3.244	0.2469	B	0.9597
1600	6.252	0	A	0.9691
1594	6.272	451.7	B	0.9691
1578	6.338	0	A	0.9691
1578	6.338	238.4	B	0.9691
1555	6.431	0	A	0.9691
1547	6.462	0	A	0.9691
1536	6.512	38.35	B	0.9691
1532	6.526	199.3	B	0.9691
1521	6.576	0	A	0.9691
1470	6.8	0.9269	B	0.9691
1464	6.83	0	A	0.9691
1446	6.918	0.0814	B	0.9691
1434	6.974	0	A	0.9691
1432	6.981	72.79	B	0.9691
1415	7.067	0	A	0.9691
1413	7.077	11.98	B	0.9691
1402	7.132	0	A	0.9691
1395	7.169	99.19	B	0.9691
1371	7.295	0	A	0.9691
1359	7.359	458.7	B	0.9691
1348	7.417	0	A	0.9691
1338	7.473	0	A	0.9691
1291	7.745	167.7	B	0.9691
1259	7.942	0	A	0.9691
1252	7.99	225	B	0.9691
1246	8.025	83.9	B	0.9691
1231	8.125	0	A	0.9691
1220	8.196	29.95	B	0.9691
1197	8.357	0	A	0.9691
1191	8.397	65.1	B	0.9691
1184	8.447	0	A	0.9691
1176	8.506	38.79	B	0.9691
1140	8.771	0	A	0.9691
1120	8.929	55.17	B	0.9691
1118	8.945	0	A	0.9691
1092	9.161	0	A	0.9691
1091	9.165	21.29	B	0.9691
1068	9.367	25	B	0.9794
1058	9.454	0	A	0.9794
1034	9.674	30.9	B	0.9794
1017	9.834	0.1811	A	0.9794
1017	9.835	0	B	0.9794
1004	9.964	0	B	0.9794
1002	9.977	0.0001	A	0.9794
981.3	10.19	0.0358	A	0.9794
977.8	10.23	0	B	0.9794
945.4	10.58	0	B	0.9794
943.5	10.6	1.143	A	0.9794
922.1	10.84	0	A	0.9794
920	10.87	39	A	0.9794
908.3	11.01	0	B	0.9794
870.1	11.49	5.756	B	0.9794
833.1	12	65.5	A	0.9794
827.1	12.09	0	B	0.9794
826.8	12.1	0	A	0.9794
798.4	12.53	0	B	0.9794
794.2	12.59	0	A	0.9794
789	12.67	2.079	B	0.9794
785.6	12.73	0.6758	A	0.9794
749.2	13.35	0	A	0.9794
746.8	13.39	0	B	0.9794
742.2	13.47	64.89	A	0.9794
707.7	14.13	0	B	0.9794
674.1	14.83	15.64	B	0.9794
632	15.82	2.851	B	0.9794
622.9	16.05	0	B	0.9794
610.8	16.37	2.252	A	0.9794
602.3	16.6	1.927	A	0.9794
587.9	17.01	0	A	0.9794
530.4	18.86	0	A	0.9794
529.9	18.87	18.01	B	0.9794
527.3	18.96	0.0001	B	0.9794
505.1	19.8	0.705	A	0.9794
499.7	20.01	13.03	B	0.9794
480.3	20.82	10.8	B	0.9794
479.9	20.84	0	A	0.9794
463.1	21.59	0	B	0.9794
447.5	22.35	7.754	A	0.9794
438.4	22.81	0	B	0.9794
436.2	22.92	1.566	B	0.9794
433.2	23.08	0	A	0.9794
377.3	26.51	1.023	A	0.9794
303.7	32.93	0	A	0.9794
291.8	34.27	10.73	A	0.9794
280.7	35.63	0	B	0.9794
266.9	37.47	0	A	0.9794
209	47.85	0.4598	A	0.9794
190.9	52.39	0	B	0.9794
163.9	60.99	6.329	A	0.9794
161.5	61.94	0	B	0.9794
149.2	67.05	1.046	B	0.9794
117.2	85.32	0	B	0.9794
54.61	183.1	2.252	A	0.9794
33.75	296.3	0.1338	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS