NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3075	3.252	12.1	A₁	0.9597
3074	3.253	78.1	B₂	0.9597
3066	3.261	66.1	A₁	0.9597
3065	3.263	18.8	B₂	0.9597
3060	3.268	20.7	A₁	0.9597
3060	3.268	3.75	B₂	0.9597
3053	3.276	3.83	A₁	0.9597
3051	3.277	1.19	B₂	0.9597
3049	3.279	1.65	A₁	0.9597
3049	3.28	6.96	A₁	0.9597
3047	3.282	2.61	B₂	0.9597
1606	6.227	6.19	A₁	0.9691
1581	6.323	8.55	B₂	0.9691
1559	6.412	0.0255	A₁	0.9691
1551	6.445	3.56	A₁	0.9691
1551	6.447	3.66	B₂	0.9691
1526	6.552	0.109	B₂	0.9691
1489	6.716	1.8	B₂	0.9691
1477	6.772	6.4	A₁	0.9691
1447	6.912	0.415	A₁	0.9691
1440	6.946	0.0308	B₂	0.9691
1420	7.041	0.0778	A₁	0.9691
1409	7.096	2.96	B₂	0.9691
1391	7.188	0.0379	A₁	0.9691
1380	7.245	1.34	B₂	0.9691
1363	7.338	5.21	B₂	0.9691
1330	7.521	0.0057	B₂	0.9691
1318	7.586	2.84	A₁	0.9691
1293	7.735	2.3	A₁	0.9691
1250	8	0.0285	A₁	0.9691
1230	8.132	2.42	B₂	0.9691
1212	8.252	0.0114	A₁	0.9691
1195	8.365	1.1	B₂	0.9691
1178	8.486	2.79	B₂	0.9691
1175	8.509	7.5	A₁	0.9691
1163	8.597	0.355	B₂	0.9691
1141	8.763	0.517	B₂	0.9691
1138	8.789	1.75	A₁	0.9691
1102	9.076	1.75	A₁	0.9691
1084	9.224	2.99	B₂	0.9691
1068	9.367	0.373	A₁	0.9794
1046	9.561	0.422	B₂	0.9794
953.7	10.49	0.111	B₁	0.9794
953.3	10.49	0.691	A₁	0.9794
946.8	10.56	0	A₂	0.9794
943.1	10.6	0.532	B₁	0.9794
935.9	10.69	0	A₂	0.9794
931.3	10.74	0.21	B₂	0.9794
873.7	11.45	0.209	B₁	0.9794
862	11.6	0	A₂	0.9794
848.8	11.78	100	B₁	0.9794
823.8	12.14	3.27	B₁	0.9794
815.2	12.27	0	A₂	0.9794
811.6	12.32	0.0009	A₁	0.9794
800.1	12.5	1.12	B₁	0.9794
785.7	12.73	2.2	B₂	0.9794
763.6	13.1	0	A₂	0.9794
746.2	13.4	1	B₂	0.9794
745.8	13.41	26.9	B₁	0.9794
732.6	13.65	0	A₂	0.9794
686.1	14.57	0.268	A₁	0.9794
685.1	14.6	10.9	B₁	0.9794
645.9	15.48	0.21	A₁	0.9794
615.6	16.24	6.13	B₁	0.9794
604.1	16.55	0	A₂	0.9794
569.7	17.55	1.9	B₂	0.9794
550	18.18	0.148	A₁	0.9794
522.2	19.15	0.279	B₁	0.9794
517.2	19.33	0	A₂	0.9794
510.1	19.6	0.005	B₂	0.9794
503.4	19.87	0.384	A₁	0.9794
488.8	20.46	2.12	B₁	0.9794
450.4	22.2	0	A₂	0.9794
435	22.99	2.34	B₂	0.9794
397.4	25.16	0.204	A₁	0.9794
383.1	26.1	0.0044	B₂	0.9794
324.2	30.84	0.0625	B₁	0.9794
303.5	32.95	1.28	A₁	0.9794
287	34.85	0	A₂	0.9794
257	38.91	0.936	B₁	0.9794
208.7	47.92	0	A₂	0.9794
180.5	55.42	3.3	B₁	0.9794
98.16	101.9	0	A₂	0.9794
97.18	102.9	0.803	B₁	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:

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