NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3109	3.216	0	?B	0.9595
3109	3.216	0.8608	?A	0.9595
3109	3.216	0.8605	?A	0.9595
3080	3.246	0.2497	?A	0.9595
3080	3.246	0.2496	?A	0.9595
3078	3.249	0	?B	0.9595
3078	3.249	0	?B	0.9595
3076	3.25	0.1943	?A	0.9595
3076	3.25	0.1943	?A	0.9595
1572	6.362	113.5	?A	0.9523
1572	6.362	113.5	?A	0.9523
1534	6.519	78.61	?A	0.9523
1534	6.519	78.61	?A	0.9523
1505	6.646	0	?B	0.9523
1465	6.827	0	?B	0.9523
1427	7.007	4.467	?A	0.9523
1427	7.007	4.467	?A	0.9523
1399	7.145	0	?B	0.9523
1389	7.201	0	?B	0.9523
1353	7.393	85.65	?A	0.9523
1353	7.393	85.65	?A	0.9523
1252	7.99	82.85	?A	0.9523
1252	7.99	82.85	?A	0.9523
1202	8.318	0	?B	0.9523
1199	8.34	16.57	?A	0.9523
1199	8.34	16.57	?A	0.9523
1169	8.552	0	?B	0.9523
1114	8.98	25.01	?A	0.9523
1114	8.98	25.01	?A	0.9523
1090	9.176	0	?B	0.9523
1039	9.623	6.24	?A	0.9563
1039	9.623	6.239	?A	0.9563
1025	9.757	0.008	A₂"	0.9563
1016	9.84	0	E"	0.9563
1016	9.84	0	E"	0.9563
969.7	10.31	0	E"	0.9563
969.7	10.31	0	E"	0.9563
939.3	10.65	0	A₁"	0.9563
853.7	11.71	73.38	A₂"	0.9563
823.2	12.15	0.8216	?A	0.9563
823.2	12.15	0.8217	?A	0.9563
781.7	12.79	0	E"	0.9563
781.7	12.79	0	E"	0.9563
776.4	12.88	0	?B	0.9563
749.5	13.34	67.43	A₂"	0.9563
626.6	15.96	0	E"	0.9563
626.6	15.96	0	E"	0.9563
606.7	16.48	0	?B	0.9563
570.2	17.54	0	?B	0.9563
479.8	20.84	5.406	?A	0.9563
479.8	20.84	5.406	?A	0.9563
472.3	21.17	0	E"	0.9563
472.3	21.17	0	E"	0.9563
443.1	22.57	11.04	A₂"	0.9563
420.9	23.76	0.5142	?A	0.9563
420.9	23.76	0.5141	?A	0.9563
304.2	32.87	0	A₁"	0.9563
186.8	53.53	12.32	A₂"	0.9563
159	62.88	0	E"	0.9563
159	62.88	0	E"	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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