NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3080	3.247	51.65	A₁	0.958
3076	3.251	38.27	A₁	0.958
3075	3.252	62.84	B₂	0.958
3064	3.264	36.71	B₂	0.958
3061	3.267	38.04	A₁	0.958
3060	3.268	1.907	B₂	0.958
3050	3.278	0.2699	A₁	0.958
3049	3.28	0.7001	A₁	0.958
3048	3.28	0.2733	B₂	0.958
3047	3.282	25.11	B₂	0.958
3046	3.283	0.2835	A₁	0.958
3043	3.286	0.8934	B₂	0.958
1625	6.152	0.0221	B₂	0.958
1604	6.234	0.471	B₂	0.958
1602	6.243	2.383	B₂	0.958
1597	6.263	1.929	A₁	0.958
1589	6.294	5.097	A₁	0.958
1567	6.383	0.0017	A₁	0.958
1500	6.667	4.443	A₁	0.958
1481	6.754	8.164	B₂	0.958
1464	6.828	4.065	B₂	0.958
1439	6.949	0.9746	B₂	0.958
1439	6.949	38.69	A₁	0.958
1427	7.007	32.67	A₁	0.958
1410	7.093	2.873	A₁	0.958
1395	7.17	1.942	A₁	0.958
1362	7.343	0.1037	B₂	0.958
1351	7.403	0.0218	A₁	0.958
1339	7.466	0.5058	A₁	0.958
1338	7.474	0.6676	B₂	0.958
1265	7.908	0.6011	A₁	0.958
1261	7.931	7.079	B₂	0.958
1243	8.043	0.7834	B₂	0.958
1223	8.174	0.0009	B₂	0.958
1205	8.3	3.357	B₂	0.958
1198	8.345	1.647	A₁	0.958
1186	8.431	0.3702	A₁	0.958
1171	8.542	0.001	A₁	0.958
1170	8.55	1.48	B₂	0.958
1144	8.739	0.0312	B₂	0.958
1092	9.154	2.822	B₂	0.958
1077	9.286	0.8166	A₁	0.958
1037	9.646	2.142	A₁	0.958
1018	9.824	3.446	A₁	0.958
1011	9.893	0.442	B₂	0.958
987.6	10.13	0	A₂	0.958
980.1	10.2	1.281	B₁	0.958
971.3	10.3	0	A₂	0.958
953.4	10.49	5.685	B₁	0.958
945.2	10.58	0.1401	B₂	0.958
913	10.95	0.6036	A₁	0.958
912.2	10.96	0.455	B₁	0.958
911	10.98	0	A₂	0.958
898.6	11.13	0	A₂	0.958
890	11.24	28.35	B₁	0.958
874.3	11.44	1.049	B₂	0.958
852	11.74	0	A₂	0.958
825.7	12.11	67.69	B₁	0.958
802.8	12.46	0.9891	A₁	0.958
775.8	12.89	0	A₂	0.958
772.3	12.95	27.1	B₁	0.958
759.1	13.17	0	A₂	0.958
752.5	13.29	0.1148	A₁	0.958
747.2	13.38	49.93	B₁	0.958
718.3	13.92	0	A₂	0.958
691.4	14.46	0.8048	B₂	0.958
668.9	14.95	0	A₁	0.958
628	15.92	0	A₂	0.958
620.6	16.11	2.652	B₁	0.958
606.5	16.49	5.104	A₁	0.958
590.5	16.93	0.6998	B₂	0.958
555.6	18	4.502	A₁	0.958
555	18.02	0	A₂	0.958
542.9	18.42	0.0163	B₂	0.958
499.9	20	0.1204	B₂	0.958
475.7	21.02	10.93	B₁	0.958
461.7	21.66	0.407	B₁	0.958
452.2	22.11	0.5835	A₁	0.958
449.3	22.26	0	A₂	0.958
409	24.45	0.0266	B₁	0.958
325.8	30.69	1.809	B₁	0.958
314.5	31.8	0.4543	B₂	0.958
284.1	35.21	0.0066	A₁	0.958
279.1	35.83	0	A₂	0.958
208.6	47.93	0	A₂	0.958
167.5	59.7	2.242	B₁	0.958
163.3	61.22	0.1852	B₁	0.958
140.5	71.2	0.0668	B₂	0.958
81.89	122.1	0	A₂	0.958
60.2	166.1	0.8721	B₁	0.958

Note(s):

Benzo[k]fluoranthene b3lyp

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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