NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.183	0	A₁'	0.9597
3141	3.183	2.228	E'	0.9597
3141	3.183	2.229	E'	0.9597
3121	3.204	0.1227	E'	0.9597
3121	3.204	0.1228	E'	0.9597
3120	3.205	0	A₂'	0.9597
3106	3.22	0	A₁'	0.9597
3105	3.221	16.07	E'	0.9597
3105	3.221	16.07	E'	0.9597
3097	3.229	0.9427	E'	0.9597
3097	3.229	0.9427	E'	0.9597
3096	3.23	0	A₂'	0.9597
1574	6.353	3.276	E'	0.9691
1574	6.353	3.276	E'	0.9691
1517	6.592	0	A₂'	0.9691
1505	6.646	0	A₁'	0.9691
1481	6.753	2.171	E'	0.9691
1481	6.753	2.171	E'	0.9691
1460	6.849	0	A₁'	0.9691
1456	6.869	114	E'	0.9691
1456	6.869	114	E'	0.9691
1441	6.94	0	A₂'	0.9691
1382	7.237	7.114	E'	0.9691
1382	7.237	7.114	E'	0.9691
1341	7.459	94.55	E'	0.9691
1341	7.459	94.56	E'	0.9691
1336	7.486	0	A₁'	0.9691
1297	7.709	51.69	E'	0.9691
1297	7.709	51.69	E'	0.9691
1277	7.828	0	A₂'	0.9691
1255	7.971	0	A₁'	0.9691
1213	8.247	11.94	E'	0.9691
1213	8.247	11.94	E'	0.9691
1191	8.393	0	A₁'	0.9691
1137	8.793	0	A₂'	0.9691
1098	9.104	13.37	E'	0.9691
1098	9.104	13.37	E'	0.9691
1056	9.466	0	A₁'	0.9794
1042	9.601	41.89	E'	0.9794
1042	9.601	41.89	E'	0.9794
1011	9.893	0	E"	0.9794
1011	9.893	0	E"	0.9794
1004	9.956	0	A₁"	0.9794
992.6	10.07	192.1	E'	0.9794
992.6	10.07	192	E'	0.9794
986.7	10.13	0	A₂'	0.9794
978.2	10.22	2.057	A₂"	0.9794
968	10.33	252	E'	0.9794
968	10.33	252	E'	0.9794
962.8	10.39	0	E"	0.9794
962.8	10.39	0	E"	0.9794
862.8	11.59	0	E"	0.9794
862.8	11.59	0	E"	0.9794
859.9	11.63	0	A₁"	0.9794
765.7	13.06	0	E"	0.9794
765.7	13.06	0	E"	0.9794
750.7	13.32	167.9	A₂"	0.9794
745.2	13.42	73.61	E'	0.9794
745.2	13.42	73.61	E'	0.9794
733.1	13.64	0	A₁"	0.9794
686.9	14.56	0	E"	0.9794
686.9	14.56	0	E"	0.9794
666	15.02	0	A₁'	0.9794
576.5	17.35	0	A₂'	0.9794
554.9	18.02	0	A₂'	0.9794
500.2	19.99	121.3	E'	0.9794
500.2	19.99	121.3	E'	0.9794
485.9	20.58	0	E"	0.9794
485.9	20.58	0	E"	0.9794
451.2	22.16	0	A₁"	0.9794
414.3	24.14	0	A₁'	0.9794
388.9	25.71	0	E"	0.9794
388.9	25.71	0	E"	0.9794
381.7	26.2	3.668	A₂"	0.9794
346.8	28.83	80.14	E'	0.9794
346.8	28.83	80.13	E'	0.9794
231.3	43.23	0	E"	0.9794
231.3	43.23	0	E"	0.9794
202	49.5	81.24	E'	0.9794
202	49.5	81.23	E'	0.9794
117	85.46	7.62	A₂"	0.9794
59.7	167.5	0	A₁"	0.9794
35.2	284.1	0	E"	0.9794
35.2	284.1	0	E"	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