NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3114	3.211	0	A₁'	0.9597
3113	3.212	80.74	E'	0.9597
3113	3.212	80.74	E'	0.9597
3105	3.22	4.17	E'	0.9597
3105	3.22	4.169	E'	0.9597
3104	3.222	0	A₂'	0.9597
3093	3.233	0	A₁'	0.9597
3091	3.235	13.66	E'	0.9597
3091	3.235	13.66	E'	0.9597
3084	3.243	0.0021	E'	0.9597
3084	3.243	0.0022	E'	0.9597
3082	3.245	0	A₂'	0.9597
3073	3.255	0	A₁'	0.9597
3072	3.255	58.41	E'	0.9597
3072	3.255	58.41	E'	0.9597
3058	3.27	3.063	E'	0.9597
3058	3.27	3.065	E'	0.9597
3058	3.27	0	A₂'	0.9597
1616	6.188	0	A₂'	0.9691
1616	6.189	0.3073	E'	0.9691
1616	6.189	0.3075	E'	0.9691
1609	6.213	0.9697	E'	0.9691
1609	6.213	0.9693	E'	0.9691
1592	6.283	0	A₁'	0.9691
1588	6.295	0.3549	E'	0.9691
1588	6.295	0.3548	E'	0.9691
1562	6.401	0	A₂'	0.9691
1552	6.444	0.0061	E'	0.9691
1552	6.444	0.0061	E'	0.9691
1540	6.496	0	A₁'	0.9691
1519	6.583	0	A₂'	0.9691
1485	6.736	0	A₁'	0.9691
1477	6.771	35.44	E'	0.9691
1477	6.771	35.44	E'	0.9691
1469	6.805	0.3216	E'	0.9691
1469	6.805	0.3218	E'	0.9691
1438	6.954	8.572	E'	0.9691
1438	6.954	8.57	E'	0.9691
1431	6.987	0	A₂'	0.9691
1382	7.236	13.95	E'	0.9691
1382	7.236	13.95	E'	0.9691
1377	7.265	0	A₁'	0.9691
1370	7.301	0.2849	E'	0.9691
1370	7.301	0.285	E'	0.9691
1341	7.456	2.666	E'	0.9691
1341	7.456	2.667	E'	0.9691
1333	7.504	0	A₁'	0.9691
1329	7.522	0	A₂'	0.9691
1327	7.533	3.6	E'	0.9691
1327	7.533	3.6	E'	0.9691
1312	7.622	0	A₁'	0.9691
1277	7.832	3.067	E'	0.9691
1277	7.832	3.067	E'	0.9691
1265	7.904	4.66	E'	0.9691
1265	7.904	4.659	E'	0.9691
1253	7.984	0	A₂'	0.9691
1247	8.021	4.66	E'	0.9691
1247	8.021	4.66	E'	0.9691
1238	8.08	0	A₁'	0.9691
1210	8.262	0	A₁'	0.9691
1188	8.418	0	A₂'	0.9691
1173	8.522	0.9554	E'	0.9691
1173	8.522	0.9558	E'	0.9691
1167	8.57	0	A₁'	0.9691
1157	8.641	0.8293	E'	0.9691
1157	8.641	0.8287	E'	0.9691
1125	8.885	0.1075	E'	0.9691
1125	8.885	0.1078	E'	0.9691
1123	8.908	0	A₁'	0.9691
1089	9.187	0	A₂'	0.9691
1068	9.362	3.375	E'	0.9794
1068	9.362	3.374	E'	0.9794
1057	9.459	0	A₁'	0.9794
1057	9.464	3.757	E'	0.9794
1057	9.464	3.757	E'	0.9794
1003	9.968	0.3549	E'	0.9794
1003	9.968	0.3549	E'	0.9794
990.6	10.09	0	A₂'	0.9794
958.7	10.43	0	A₁"	0.9794
956.8	10.45	0	E"	0.9794
956.8	10.45	0	E"	0.9794
926.4	10.79	0	E"	0.9794
926.4	10.79	0	E"	0.9794
914.3	10.94	1.706	A₂"	0.9794
907.3	11.02	0	A₁"	0.9794
888.9	11.25	0	E"	0.9794
888.9	11.25	0	E"	0.9794
873.7	11.45	1.222	E'	0.9794
873.7	11.45	1.222	E'	0.9794
872.6	11.46	0	A₁'	0.9794
845.7	11.82	0	A₁"	0.9794
844.3	11.84	0	E"	0.9794
844.3	11.84	0	E"	0.9794
807.3	12.39	0	E"	0.9794
807.3	12.39	0	E"	0.9794
796.5	12.55	52.89	A₂"	0.9794
775.4	12.9	0	A₂'	0.9794
764.7	13.08	1.444	E'	0.9794
764.7	13.08	1.444	E'	0.9794
763.9	13.09	0	A₁"	0.9794
760.2	13.15	0	E"	0.9794
760.2	13.15	0	E"	0.9794
750.5	13.33	156.2	A₂"	0.9794
738.7	13.54	0	E"	0.9794
738.7	13.54	0	E"	0.9794
721.8	13.85	0	A₁"	0.9794
713.9	14.01	0	E"	0.9794
713.9	14.01	0	E"	0.9794
699.3	14.3	0	A₂'	0.9794
685.1	14.6	8.074	E'	0.9794
685.1	14.6	8.074	E'	0.9794
646	15.48	0	E"	0.9794
646	15.48	0	E"	0.9794
636.9	15.7	0	A₁'	0.9794
612.9	16.32	4.574	E'	0.9794
612.9	16.32	4.573	E'	0.9794
611.6	16.35	0	A₂'	0.9794
609.1	16.42	0	A₁"	0.9794
587.9	17.01	0.2562	A₂"	0.9794
559.7	17.87	1.105	E'	0.9794
559.7	17.87	1.105	E'	0.9794
557.4	17.94	0	E"	0.9794
557.4	17.94	0	E"	0.9794
514.3	19.44	0	A₁"	0.9794
497.4	20.1	3.314	E'	0.9794
497.4	20.1	3.314	E'	0.9794
479.3	20.86	0	A₂'	0.9794
478.2	20.91	0	E"	0.9794
478.2	20.91	0	E"	0.9794
474.3	21.08	0	A₁'	0.9794
462.8	21.61	0	E"	0.9794
462.8	21.61	0	E"	0.9794
430.5	23.23	6.718	A₂"	0.9794
427.8	23.37	0.6921	E'	0.9794
427.8	23.37	0.692	E'	0.9794
323.3	30.93	0	E"	0.9794
323.3	30.93	0	E"	0.9794
308	32.47	0	E"	0.9794
308	32.47	0	E"	0.9794
304.4	32.85	0	A₂'	0.9794
296.4	33.74	0	A₁'	0.9794
293.3	34.09	0	A₁"	0.9794
290	34.48	0.0571	E'	0.9794
290	34.48	0.0571	E'	0.9794
243.9	41	0.6324	A₂"	0.9794
178	56.19	0.2534	E'	0.9794
178	56.19	0.2533	E'	0.9794
150.5	66.45	0	E"	0.9794
150.5	66.45	0	E"	0.9794
105.8	94.49	2.012	A₂"	0.9794
75.66	132.2	0	E"	0.9794
75.66	132.2	0	E"	0.9794
69.32	144.3	0	A₁"	0.9794
28.05	356.5	0.1222	A₂"	0.9794
27.14	368.5	0	E"	0.9794
27.14	368.5	0	E"	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