NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1893	5.282	0.276	A₁	0.9097
1759	5.684	5.16	B₂	0.9097
1759	5.686	10.6	A₁	0.9097
1675	5.971	32.4	B₂	0.9097
1675	5.971	11.5	A₁	0.9097
1528	6.546	0.767	A₁	0.9523
1522	6.57	0.768	B₂	0.9523
1494	6.691	1.26	B₂	0.9523
1483	6.744	0.117	A₁	0.9523
1480	6.755	10.6	B₂	0.9523
1456	6.87	8.23	A₁	0.9523
1444	6.926	1.44	B₂	0.9523
1410	7.091	3.68	A₁	0.9523
1383	7.232	1.53	A₁	0.9523
1363	7.337	0.0003	B₂	0.9523
1351	7.404	2.57	B₂	0.9523
1331	7.514	1.47	A₁	0.9523
1300	7.693	0.0912	A₁	0.9523
1291	7.747	2.34	B₂	0.9523
1286	7.779	0.662	B₂	0.9523
1262	7.924	2.42	A₁	0.9523
1214	8.236	2.02	A₁	0.9523
1213	8.244	3.91	B₂	0.9523
1193	8.381	0.243	B₂	0.9523
1180	8.471	2.83	A₁	0.9523
1151	8.692	15.5	A₁	0.9523
1146	8.723	42.9	B₂	0.9523
1122	8.911	1.14	A₁	0.9523
1061	9.425	17.1	B₂	0.9523
1048	9.54	1.63	A₁	0.9563
1037	9.643	23.2	B₂	0.9563
1006	9.937	13.1	A₁	0.9563
969.8	10.31	0.0169	B₂	0.9563
917.2	10.9	28	A₁	0.9563
812.6	12.31	38.8	B₂	0.9563
802.6	12.46	3.24	A₁	0.9563
776.6	12.88	0	A₂	0.9563
752.8	13.28	0	B₁	0.9563
749.2	13.35	4.07	B₂	0.9563
710.8	14.07	0	A₂	0.9563
700.7	14.27	27.1	A₁	0.9563
693	14.43	0	A₂	0.9563
680.1	14.7	5.72	B₂	0.9563
679.6	14.71	0.807	B₁	0.9563
635.3	15.74	0.0608	B₁	0.9563
621.7	16.08	0.109	A₁	0.9563
621.7	16.09	0	A₂	0.9563
619.6	16.14	9.75	B₂	0.9563
578.8	17.28	31.7	A₁	0.9563
551	18.15	161	B₂	0.9563
542.5	18.43	2.42	A₁	0.9563
519	19.27	0	A₂	0.9563
518.7	19.28	0.068	B₁	0.9563
517.7	19.32	12.8	B₂	0.9563
492.2	20.32	0.0142	B₁	0.9563
491.5	20.35	0	A₂	0.9563
479.3	20.86	46.9	B₂	0.9563
464	21.55	5.89	B₂	0.9563
458.4	21.81	1.87	A₁	0.9563
454.4	22.01	2.51	B₁	0.9563
438.4	22.81	0	A₂	0.9563
414.7	24.11	0.438	B₂	0.9563
401.1	24.93	136	A₁	0.9563
386.9	25.85	72.1	B₂	0.9563
383.8	26.05	45.4	A₁	0.9563
368.3	27.15	0	A₂	0.9563
358.5	27.9	0.655	B₁	0.9563
346.9	28.82	0.0049	B₁	0.9563
346.9	28.83	0	A₂	0.9563
334.5	29.9	0	A₂	0.9563
301.8	33.14	0.0829	B₂	0.9563
293	34.13	1.66	A₁	0.9563
284	35.21	0.211	B₁	0.9563
282.3	35.43	0.0035	A₁	0.9563
272.6	36.68	0	A₂	0.9563
237.7	42.08	0.111	B₂	0.9563
195	51.27	0.0099	B₁	0.9563
157.2	63.61	0.113	A₁	0.9563
144.8	69.06	0.0074	B₁	0.9563
144	69.46	0	A₂	0.9563
124.3	80.46	0	A₂	0.9563
112.9	88.61	0.0423	B₁	0.9563
49.76	201	0	A₂	0.9563
46.97	212.9	0.0316	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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