NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1903	5.255	0.165	A₁	0.9097
1901	5.261	11.9	B₂	0.9097
1889	5.294	0.246	A₁	0.9097
1887	5.299	6.29	B₂	0.9097
1856	5.388	0.479	A₁	0.9097
1752	5.708	66.3	B₂	0.9097
1752	5.709	77.9	A₁	0.9097
1704	5.867	4.07	B₂	0.9691
1704	5.87	66.1	A₁	0.9691
1497	6.68	14.2	B₂	0.9691
1491	6.709	0.277	A₁	0.9691
1470	6.802	0.0118	A₁	0.9691
1453	6.88	90.7	B₂	0.9691
1436	6.966	0.948	A₁	0.9691
1421	7.036	58.1	B₂	0.9691
1368	7.311	4.45	A₁	0.9691
1351	7.402	3.3	B₂	0.9691
1306	7.658	3.9	B₂	0.9691
1261	7.931	5.78	A₁	0.9691
1218	8.213	113	A₁	0.9691
1213	8.243	0.0006	B₂	0.9691
1205	8.297	50.2	B₂	0.9691
1199	8.337	13.2	A₁	0.9691
1146	8.727	0.727	B₂	0.9691
1141	8.767	9.98	B₂	0.9691
1135	8.81	2.5	A₁	0.9691
1109	9.02	0.412	A₁	0.9691
986.3	10.14	38	B₂	0.9794
976	10.25	44.7	A₁	0.9794
943.1	10.6	30.4	A₁	0.9794
910.5	10.98	55.8	B₂	0.9794
870.8	11.48	17.7	A₁	0.9794
818.8	12.21	7.42	B₂	0.9794
737.3	13.56	0.0114	A₁	0.9794
707.9	14.13	190	B₂	0.9794
704.5	14.19	0.14	B₁	0.9794
701.3	14.26	0	A₂	0.9794
693	14.43	0	A₂	0.9794
673.6	14.85	0.586	B₁	0.9794
648.4	15.42	0.0822	A₁	0.9794
644.7	15.51	96	B₂	0.9794
637.4	15.69	0	A₂	0.9794
609.3	16.41	0.0635	A₁	0.9794
586.4	17.05	0.092	B₁	0.9794
573.7	17.43	2.96	B₂	0.9794
559.1	17.89	3.93	A₁	0.9794
553.9	18.06	4.21	B₂	0.9794
510.7	19.58	0	A₂	0.9794
504	19.84	12.5	A₁	0.9794
494.3	20.23	3.32	B₂	0.9794
491.4	20.35	62.7	B₂	0.9794
491.1	20.36	6.2	A₁	0.9794
484.1	20.66	0.0474	B₁	0.9794
454.8	21.99	0	A₂	0.9794
430.5	23.23	0.148	B₁	0.9794
413.8	24.17	0	A₂	0.9794
409.4	24.42	608	B₂	0.9794
409.2	24.44	0.0911	A₁	0.9794
403.1	24.81	0.0136	A₁	0.9794
399.6	25.02	21.7	B₂	0.9794
393.3	25.43	0.106	B₁	0.9794
388.6	25.74	4.65	B₂	0.9794
376.9	26.53	0	A₂	0.9794
366.3	27.3	0	A₂	0.9794
326.4	30.63	0.0283	B₁	0.9794
322.3	31.03	6.93	B₂	0.9794
291.1	34.35	0.0174	B₁	0.9794
288.6	34.65	0	A₂	0.9794
283.8	35.24	3.08	A₁	0.9794
239.6	41.74	0.0835	B₁	0.9794
219.8	45.49	95	A₁	0.9794
215.9	46.32	344	B₂	0.9794
206.3	48.46	0	A₂	0.9794
197.5	50.62	3.9	B₁	0.9794
197.5	50.63	0	A₂	0.9794
178.1	56.15	0.751	A₁	0.9794
177.7	56.26	0	A₂	0.9794
161.7	61.84	1.81	B₂	0.9794
134.1	74.57	0.911	B₁	0.9794
109.9	90.99	0.15	B₁	0.9794
67.19	148.8	0	A₂	0.9794
65.05	153.7	0.0009	A₁	0.9794
55.01	181.8	0	A₂	0.9794
21.53	464.4	0.0188	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