NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3100	3.226	17.8	A₁	0.9597
3090	3.236	16.4	A₁	0.9597
3090	3.236	12	B₂	0.9597
3083	3.243	9.05	B₂	0.9597
3081	3.246	24.7	A₁	0.9597
3074	3.253	70.2	B₂	0.9597
3072	3.255	1.11	A₁	0.9597
3061	3.267	4.79	B₂	0.9597
3060	3.268	18.1	A₁	0.9597
3055	3.273	13.9	B₂	0.9597
3055	3.273	8.74	A₁	0.9597
3050	3.278	2.21	B₂	0.9597
3050	3.278	0.325	A₁	0.9597
1629	6.14	0.0524	A₁	0.9691
1618	6.182	0.0177	B₂	0.9691
1613	6.198	1.15	A₁	0.9691
1612	6.205	24.2	B₂	0.9691
1585	6.307	16.1	B₂	0.9691
1564	6.395	3.83	A₁	0.9691
1549	6.457	10.6	B₂	0.9691
1522	6.571	3.35	A₁	0.9691
1490	6.71	33.1	B₂	0.9691
1472	6.792	0.78	A₁	0.9691
1452	6.887	8.22	B₂	0.9691
1437	6.959	0.632	A₁	0.9691
1427	7.009	8.74	A₁	0.9691
1413	7.076	4.07	B₂	0.9691
1381	7.241	0.0695	A₁	0.9691
1371	7.293	58.2	B₂	0.9691
1341	7.459	0.67	B₂	0.9691
1331	7.511	0.418	B₂	0.9691
1329	7.525	2.53	A₁	0.9691
1295	7.719	2.04	A₁	0.9691
1271	7.866	0.0843	A₁	0.9691
1270	7.871	3.14	B₂	0.9691
1235	8.095	1.13	B₂	0.9691
1218	8.208	7.74	A₁	0.9691
1217	8.217	2.43	B₂	0.9691
1211	8.256	3.25	A₁	0.9691
1193	8.381	3.8	B₂	0.9691
1163	8.597	0.0065	A₁	0.9691
1159	8.625	1.33	B₂	0.9691
1143	8.752	1.47	A₁	0.9691
1135	8.81	1.07	B₂	0.9691
1098	9.111	4.02	A₁	0.9691
1096	9.122	1.43	B₂	0.9691
1054	9.487	1.87	A₁	0.9794
1048	9.546	4.15	B₂	0.9794
996.4	10.04	2.6	A₁	0.9794
976	10.25	0.009	B₁	0.9794
975.8	10.25	0	A₂	0.9794
964.2	10.37	5.74	B₂	0.9794
962.9	10.39	0.0129	B₁	0.9794
962.3	10.39	0	A₂	0.9794
928.9	10.77	8.12	B₁	0.9794
925.5	10.81	0	A₂	0.9794
883.5	11.32	10.6	B₁	0.9794
879.8	11.37	4.1	B₂	0.9794
867.4	11.53	0	A₂	0.9794
866.3	11.54	16.8	B₁	0.9794
860.8	11.62	0.119	A₁	0.9794
838.4	11.93	51.8	B₁	0.9794
831.4	12.03	0	A₂	0.9794
788	12.69	0	A₂	0.9794
785.2	12.74	1.35	B₁	0.9794
773.9	12.92	0.707	A₁	0.9794
772	12.95	0.838	B₂	0.9794
751.4	13.31	64	B₁	0.9794
750.5	13.32	0	A₂	0.9794
726.2	13.77	2.18	B₂	0.9794
718.4	13.92	1.08	B₁	0.9794
703.8	14.21	1.59	A₁	0.9794
672.5	14.87	0	A₂	0.9794
647.3	15.45	1.01	A₁	0.9794
594.1	16.83	10.2	B₂	0.9794
577.3	17.32	1.76	A₁	0.9794
565.2	17.69	0	A₂	0.9794
558.1	17.92	0.486	B₁	0.9794
536.2	18.65	3.18	B₂	0.9794
523.7	19.09	0	A₂	0.9794
521.4	19.18	8.22	B₁	0.9794
519.8	19.24	1.6	A₁	0.9794
491.5	20.35	8.04	B₂	0.9794
433.8	23.05	2.23	B₁	0.9794
426.7	23.43	1.63	B₂	0.9794
418.8	23.88	4.14	B₁	0.9794
409.3	24.43	0	A₂	0.9794
397.5	25.16	0.395	A₁	0.9794
313.7	31.87	0	A₂	0.9794
302.1	33.1	0.986	A₁	0.9794
279	35.84	3.83	B₁	0.9794
251.9	39.7	0.148	B₂	0.9794
210.2	47.57	0	A₂	0.9794
188.2	53.12	0.747	B₁	0.9794
129.5	77.25	0.0302	B₁	0.9794
115.5	86.6	0.313	A₁	0.9794
108.6	92.11	0	A₂	0.9794
54.76	182.6	0.311	B₁	0.9794
42.06	237.8	0	A₂	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq geom=check guess=check

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