NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3075	3.252	12.08	A₁	0.9597
3074	3.253	78.14	B₂	0.9597
3066	3.261	66.13	A₁	0.9597
3065	3.263	18.78	B₂	0.9597
3060	3.268	20.68	A₁	0.9597
3060	3.268	3.754	B₂	0.9597
3053	3.276	3.832	A₁	0.9597
3051	3.277	1.195	B₂	0.9597
3049	3.279	1.649	A₁	0.9597
3049	3.28	6.962	A₁	0.9597
3047	3.282	2.61	B₂	0.9597
1606	6.227	6.191	A₁	0.9691
1581	6.323	8.553	B₂	0.9691
1559	6.412	0.0255	A₁	0.9691
1551	6.445	3.556	A₁	0.9691
1551	6.447	3.665	B₂	0.9691
1526	6.552	0.1088	B₂	0.9691
1489	6.716	1.799	B₂	0.9691
1477	6.772	6.402	A₁	0.9691
1447	6.912	0.4146	A₁	0.9691
1440	6.946	0.0308	B₂	0.9691
1420	7.041	0.0778	A₁	0.9691
1409	7.096	2.961	B₂	0.9691
1391	7.188	0.0379	A₁	0.9691
1380	7.245	1.336	B₂	0.9691
1363	7.338	5.206	B₂	0.9691
1330	7.521	0.0057	B₂	0.9691
1318	7.586	2.843	A₁	0.9691
1293	7.735	2.303	A₁	0.9691
1250	8	0.0285	A₁	0.9691
1230	8.132	2.423	B₂	0.9691
1212	8.252	0.0114	A₁	0.9691
1195	8.365	1.096	B₂	0.9691
1178	8.486	2.785	B₂	0.9691
1175	8.509	7.502	A₁	0.9691
1163	8.597	0.3555	B₂	0.9691
1141	8.763	0.5166	B₂	0.9691
1138	8.789	1.75	A₁	0.9691
1102	9.076	1.754	A₁	0.9691
1084	9.224	2.989	B₂	0.9691
1068	9.367	0.3731	A₁	0.9794
1046	9.561	0.4218	B₂	0.9794
953.7	10.49	0.1108	B₁	0.9794
953.3	10.49	0.691	A₁	0.9794
946.8	10.56	0	A₂	0.9794
943.1	10.6	0.5324	B₁	0.9794
935.9	10.69	0	A₂	0.9794
931.3	10.74	0.2098	B₂	0.9794
873.7	11.45	0.2091	B₁	0.9794
862	11.6	0	A₂	0.9794
848.8	11.78	100.1	B₁	0.9794
823.8	12.14	3.271	B₁	0.9794
815.2	12.27	0	A₂	0.9794
811.6	12.32	0.0009	A₁	0.9794
800.1	12.5	1.119	B₁	0.9794
785.7	12.73	2.197	B₂	0.9794
763.6	13.1	0	A₂	0.9794
746.2	13.4	1.004	B₂	0.9794
745.8	13.41	26.89	B₁	0.9794
732.6	13.65	0	A₂	0.9794
686.1	14.57	0.2678	A₁	0.9794
685.1	14.6	10.91	B₁	0.9794
645.9	15.48	0.2102	A₁	0.9794
615.6	16.24	6.135	B₁	0.9794
604.1	16.55	0	A₂	0.9794
569.7	17.55	1.899	B₂	0.9794
550	18.18	0.1482	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	0.3841	A₁	0.9794
488.8	20.46	2.116	B₁	0.9794
450.4	22.2	0	A₂	0.9794
435	22.99	2.338	B₂	0.9794
397.4	25.16	0.2045	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	1.276	A₁	0.9794
287	34.85	0	A₂	0.9794
257	38.91	0.9357	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	0.8027	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:

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