NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3601	2.777	47	A'	0.9597
3096	3.229	8.44	A'	0.9597
3076	3.251	19.4	A'	0.9597
3074	3.253	40.8	A'	0.9597
3062	3.266	20.2	A'	0.9597
3058	3.27	5.14	A'	0.9597
3050	3.279	1	A'	0.9597
3039	3.29	20.4	A'	0.9597
1637	6.109	12.5	A'	0.9691
1607	6.224	28.1	A'	0.9691
1585	6.308	51.5	A'	0.9691
1524	6.562	13.4	A'	0.9691
1468	6.813	6.92	A'	0.9691
1458	6.858	7.61	A'	0.9691
1403	7.126	18.8	A'	0.9691
1384	7.224	45.5	A'	0.9691
1363	7.336	12.5	A'	0.9691
1278	7.826	79.1	A'	0.9691
1242	8.053	23.8	A'	0.9691
1230	8.132	37.9	A'	0.9691
1195	8.368	30.7	A'	0.9691
1160	8.617	3.71	A'	0.9691
1150	8.697	15.2	A'	0.9691
1140	8.774	9.56	A'	0.9691
1088	9.193	15	A'	0.9794
1048	9.538	39.5	A'	0.9794
1028	9.732	15.7	A'	0.9794
971.4	10.29	0.0013	A"	0.9794
943.6	10.6	1.82	A"	0.9794
934.6	10.7	0.0195	A"	0.9794
872.7	11.46	10.4	A'	0.9794
869.5	11.5	1.3	A"	0.9794
835.5	11.97	0	A"	0.9794
786.5	12.72	41.2	A"	0.9794
784.5	12.75	6.35	A'	0.9794
772.2	12.95	54.8	A"	0.9794
729.6	13.71	1.96	A"	0.9794
711.1	14.06	3.12	A'	0.9794
632.3	15.81	1.07	A"	0.9794
573.3	17.44	3.41	A"	0.9794
572.4	17.47	1.19	A'	0.9794
521.7	19.17	4.92	A'	0.9794
476.6	20.98	0.834	A'	0.9794
469	21.32	0.401	A"	0.9794
460	21.74	0.581	A'	0.9794
424.2	23.57	0.395	A"	0.9794
360.4	27.75	113	A"	0.9794
278.3	35.94	6.29	A'	0.9794
259.4	38.55	4.39	A"	0.9794
172.8	57.86	3.93	A"	0.9794
139.6	71.64	0.442	A"	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:

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