NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1717	5.825	0	A_G	0.9691
1707	5.857	1270	B_U	0.9691
1661	6.021	0	A_G	0.9691
1650	6.06	39.5	B_U	0.9691
1536	6.512	0	A_G	0.9691
1504	6.649	14.71	B_U	0.9691
1440	6.945	0	A_G	0.9691
1405	7.117	2.792	B_U	0.9691
1365	7.327	0	A_G	0.9691
1362	7.343	30.2	B_U	0.9691
1346	7.431	0	A_G	0.9691
1341	7.454	2.694	B_U	0.9691
1324	7.554	0	A_G	0.9691
1290	7.751	161	B_U	0.9691
1228	8.143	0	A_G	0.9691
1196	8.364	0	A_G	0.9691
1181	8.47	7.204	B_U	0.9691
1157	8.647	12.3	B_U	0.9691
1112	8.991	0	A_G	0.9691
1087	9.2	52.08	B_U	0.9691
1051	9.518	0	A_G	0.9794
980.4	10.2	215	B_U	0.9794
962.5	10.39	0	A_G	0.9794
944.7	10.59	0	A_G	0.9794
882.6	11.33	544.2	B_U	0.9794
863.6	11.58	241.8	B_U	0.9794
815	12.27	0	A_G	0.9794
744.2	13.44	0	B_G	0.9794
724.3	13.81	17.8	B_U	0.9794
710.8	14.07	0.8246	A_U	0.9794
680.4	14.7	0	A_G	0.9794
666.4	15.01	0	B_G	0.9794
647.9	15.43	18	B_U	0.9794
619.4	16.14	3.94	A_U	0.9794
612.9	16.31	0	A_G	0.9794
596.5	16.76	268	B_U	0.9794
591.6	16.9	0	B_G	0.9794
567.6	17.62	0	A_G	0.9794
565.2	17.69	7.648	A_U	0.9794
561.3	17.82	0	B_G	0.9794
542.6	18.43	75.5	B_U	0.9794
532	18.8	0	A_G	0.9794
502.8	19.89	42.22	B_U	0.9794
469.9	21.28	0	A_G	0.9794
464.1	21.55	0.0083	A_U	0.9794
452	22.12	17.47	B_U	0.9794
451.8	22.13	13.98	A_U	0.9794
431.6	23.17	0	B_G	0.9794
413.8	24.17	0	A_G	0.9794
410.5	24.36	4.148	A_U	0.9794
383.6	26.07	14.98	B_U	0.9794
380.4	26.29	0	B_G	0.9794
346	28.9	0	B_G	0.9794
320	31.25	0	A_G	0.9794
304.3	32.86	27.35	A_U	0.9794
250.9	39.86	3.798	A_U	0.9794
250.4	39.94	0	A_G	0.9794
206.7	48.39	438.1	B_U	0.9794
197.9	50.54	0	B_G	0.9794
170.7	58.59	0	B_G	0.9794
157.2	63.6	2.873	A_U	0.9794
137	73	0	B_G	0.9794
125.3	79.83	0	A_G	0.9794
109.3	91.51	108.9	B_U	0.9794
55.17	181.3	0.2408	A_U	0.9794
44.43	225.1	0.0432	A_U	0.9794

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