NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1706	5.862	0	A_G	0.9691
1706	5.863	26.43	B_U	0.9691
1627	6.146	0	A_G	0.9691
1622	6.165	37.68	B_U	0.9691
1602	6.244	0	A_G	0.9691
1584	6.313	55.07	B_U	0.9691
1520	6.579	0	A_G	0.9691
1517	6.592	286.1	B_U	0.9691
1494	6.694	0	A_G	0.9691
1481	6.754	124.4	B_U	0.9691
1412	7.08	364.8	B_U	0.9691
1410	7.094	0	A_G	0.9691
1375	7.273	0	A_G	0.9691
1373	7.285	3.302	B_U	0.9691
1356	7.372	12.61	B_U	0.9691
1355	7.379	0	A_G	0.9691
1349	7.415	0	A_G	0.9691
1329	7.524	30.46	B_U	0.9691
1310	7.632	0	A_G	0.9691
1276	7.836	34.84	B_U	0.9691
1266	7.901	0	A_G	0.9691
1232	8.119	0	A_G	0.9691
1230	8.129	306	B_U	0.9691
1196	8.361	181.1	B_U	0.9691
1186	8.434	60	B_U	0.9691
1142	8.756	0	A_G	0.9691
1097	9.119	52.13	B_U	0.9691
1081	9.253	0	A_G	0.9691
1049	9.53	0	A_G	0.9794
1022	9.788	12.8	B_U	0.9794
999.2	10.01	17.42	B_U	0.9794
996	10.04	0	A_G	0.9794
934	10.71	34.16	B_U	0.9794
925.5	10.81	0	A_G	0.9794
855.5	11.69	98.67	B_U	0.9794
833.5	12	0	A_G	0.9794
776.9	12.87	0	A_G	0.9794
734.5	13.61	0	B_G	0.9794
731.2	13.68	3.125	A_U	0.9794
713.9	14.01	0	A_G	0.9794
709.3	14.1	112	B_U	0.9794
693.4	14.42	19.78	B_U	0.9794
689.9	14.49	0	B_G	0.9794
689.8	14.5	0	A_G	0.9794
673	14.86	0.2547	A_U	0.9794
651.2	15.36	0	B_G	0.9794
628.6	15.91	74.72	B_U	0.9794
614.7	16.27	0	A_G	0.9794
607.9	16.45	11.4	B_U	0.9794
607.7	16.45	0.3363	A_U	0.9794
591.8	16.9	0.2952	A_U	0.9794
581.8	17.19	0	B_G	0.9794
580.1	17.24	0	A_G	0.9794
559.4	17.88	28.38	B_U	0.9794
543.9	18.39	0	A_G	0.9794
536.4	18.64	0	B_G	0.9794
493	20.28	0.0111	A_U	0.9794
486.9	20.54	112.9	B_U	0.9794
481.3	20.78	0	B_G	0.9794
470.5	21.26	0	A_G	0.9794
429.6	23.28	58.29	B_U	0.9794
425.5	23.5	0	A_G	0.9794
422.2	23.69	0.0942	A_U	0.9794
401.6	24.9	0	A_G	0.9794
400.9	24.94	3.825	B_U	0.9794
391.9	25.52	0	B_G	0.9794
359.6	27.81	7.182	A_U	0.9794
346.7	28.84	29.7	B_U	0.9794
329.9	30.31	0	A_G	0.9794
301.9	33.12	0	B_G	0.9794
278.4	35.92	12.42	A_U	0.9794
274.4	36.44	150.4	B_U	0.9794
272	36.77	0	B_G	0.9794
270.1	37.02	0	A_G	0.9794
266.5	37.53	0.0538	A_U	0.9794
252.3	39.63	0	B_G	0.9794
246.4	40.59	33.1	A_U	0.9794
243	41.15	44.85	B_U	0.9794
228.1	43.84	0	A_G	0.9794
226.1	44.24	0	B_G	0.9794
209.7	47.69	42.35	A_U	0.9794
167.2	59.8	0	B_G	0.9794
143.2	69.82	0	A_G	0.9794
137.4	72.78	0.0154	A_U	0.9794
107.1	93.37	0.145	A_U	0.9794
96.48	103.6	0	B_G	0.9794
87.87	113.8	0	B_G	0.9794
83.18	120.2	2.515	B_U	0.9794
27.84	359.2	1.153	A_U	0.9794
20.15	496.2	0.4546	A_U	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