NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1857	5.386	0	A_G	0.9097
1853	5.397	24.35	B_U	0.9097
1807	5.533	0	A_G	0.9097
1804	5.545	83.79	B_U	0.9097
1555	6.431	0	A_G	0.9691
1544	6.477	12.5	B_U	0.9691
1541	6.488	0	A_G	0.9691
1488	6.722	29.04	B_U	0.9691
1459	6.852	0	A_G	0.9691
1452	6.888	29.98	B_U	0.9691
1445	6.922	0	A_G	0.9691
1442	6.934	31.68	B_U	0.9691
1429	6.998	0	A_G	0.9691
1424	7.021	29.62	B_U	0.9691
1419	7.045	0	A_G	0.9691
1384	7.228	65.33	B_U	0.9691
1364	7.333	0	A_G	0.9691
1316	7.598	0	A_G	0.9691
1312	7.624	64.71	B_U	0.9691
1291	7.746	0	A_G	0.9691
1283	7.793	198	B_U	0.9691
1277	7.829	41.72	B_U	0.9691
1228	8.145	77.1	B_U	0.9691
1214	8.238	0	A_G	0.9691
1206	8.291	0.2743	B_U	0.9691
1202	8.319	0	A_G	0.9691
1130	8.852	3.065	B_U	0.9691
1125	8.891	0	A_G	0.9691
1107	9.037	1.07	B_U	0.9691
1027	9.741	0	A_G	0.9794
991.2	10.09	0	A_G	0.9794
973.6	10.27	29.2	B_U	0.9794
905.3	11.05	0	A_G	0.9794
903.7	11.07	25.08	B_U	0.9794
821.8	12.17	3.374	B_U	0.9794
811.5	12.32	0	A_G	0.9794
800	12.5	51.04	B_U	0.9794
772.6	12.94	0	A_G	0.9794
771.2	12.97	0	B_G	0.9794
748.1	13.37	0.6505	A_U	0.9794
743.8	13.44	0	B_G	0.9794
729	13.72	0.5457	A_U	0.9794
675.6	14.8	0	A_G	0.9794
661.9	15.11	44.08	B_U	0.9794
637.4	15.69	0.488	A_U	0.9794
635.2	15.74	10.92	B_U	0.9794
635.2	15.74	0	B_G	0.9794
634.3	15.76	0	A_G	0.9794
604.7	16.54	1.457	A_U	0.9794
585	17.09	0	A_G	0.9794
579.6	17.25	2.171	B_U	0.9794
558.8	17.89	0	B_G	0.9794
518.3	19.29	0	A_G	0.9794
513.5	19.47	49.28	B_U	0.9794
505.1	19.8	0.5722	A_U	0.9794
477.4	20.95	0	A_G	0.9794
467.5	21.39	57.74	B_U	0.9794
457.8	21.85	0	B_G	0.9794
455.8	21.94	0	A_G	0.9794
450.3	22.21	158.1	B_U	0.9794
443.6	22.54	0	A_G	0.9794
441.4	22.65	56.49	B_U	0.9794
437.7	22.85	0	B_G	0.9794
426.4	23.45	0.5821	A_U	0.9794
420.1	23.8	0	B_G	0.9794
416.3	24.02	0	A_G	0.9794
415.6	24.06	0.2389	A_U	0.9794
398.9	25.07	1.044	B_U	0.9794
389.2	25.7	3.185	A_U	0.9794
376	26.6	0	B_G	0.9794
359.6	27.81	0	B_G	0.9794
342.5	29.2	0	B_G	0.9794
332.7	30.06	0.2629	A_U	0.9794
322.2	31.03	0	A_G	0.9794
275.9	36.24	0.0071	A_U	0.9794
250.9	39.86	0.0008	A_U	0.9794
230	43.47	0	B_G	0.9794
215.3	46.44	0	A_G	0.9794
141	70.93	0.0026	A_U	0.9794
140.4	71.2	0	B_G	0.9794
132.2	75.67	0.0844	B_U	0.9794
104.4	95.76	0	B_G	0.9794
65.51	152.7	0.141	A_U	0.9794
35.35	282.9	0.0033	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