NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1937	5.162	0.0104	A₁	0.9097
1911	5.233	0.0001	A₁	0.9097
1869	5.349	0.0815	B₂	0.9097
1862	5.37	0.6297	A₁	0.9097
1719	5.817	120	A₁	0.9097
1719	5.818	36	B₂	0.9097
1674	5.972	1.001	B₂	0.9691
1674	5.974	37.82	A₁	0.9691
1589	6.293	13.55	B₂	0.9691
1550	6.451	0.356	A₁	0.9691
1510	6.623	71.66	B₂	0.9691
1456	6.868	13.52	A₁	0.9691
1431	6.989	61.81	B₂	0.9691
1422	7.033	2.105	A₁	0.9691
1417	7.056	69.41	B₂	0.9691
1366	7.32	24.25	A₁	0.9691
1365	7.327	14.33	B₂	0.9691
1348	7.417	1.4	A₁	0.9691
1307	7.652	0.0056	B₂	0.9691
1286	7.774	5.177	A₁	0.9691
1275	7.841	43.12	B₂	0.9691
1249	8.005	24.4	A₁	0.9691
1226	8.158	17.52	B₂	0.9691
1208	8.28	86.58	A₁	0.9691
1192	8.386	23.21	B₂	0.9691
1153	8.673	3.945	A₁	0.9691
1140	8.771	3.04	A₁	0.9691
1134	8.819	2.753	B₂	0.9691
1066	9.383	0.2092	A₁	0.9794
1064	9.394	13.8	B₂	0.9794
1003	9.965	9.669	B₂	0.9794
985.2	10.15	32.61	A₁	0.9794
932.4	10.73	3.222	A₁	0.9794
915.4	10.92	105.9	B₂	0.9794
877.1	11.4	36.97	A₁	0.9794
803	12.45	0.7773	B₂	0.9794
767.8	13.02	19.14	B₂	0.9794
734.4	13.62	0.0539	A₁	0.9794
723.4	13.82	0	A₂	0.9794
717.8	13.93	1.914	B₁	0.9794
697.7	14.33	0	A₂	0.9794
672.6	14.87	0.1492	B₁	0.9794
671	14.9	18.98	B₂	0.9794
639.8	15.63	0.8762	A₁	0.9794
638	15.67	33.79	B₂	0.9794
635.9	15.73	0	A₂	0.9794
627.3	15.94	0.0925	A₁	0.9794
618.3	16.17	1.847	B₁	0.9794
587.2	17.03	0.0253	A₁	0.9794
580.1	17.24	0.1429	B₁	0.9794
547.5	18.26	0	A₂	0.9794
534.4	18.71	36.84	B₂	0.9794
500.3	19.99	16.7	A₁	0.9794
495	20.2	41.78	B₂	0.9794
494	20.24	0	A₂	0.9794
492.9	20.29	2.875	A₁	0.9794
488.1	20.49	27.98	B₂	0.9794
485	20.62	0.2439	B₁	0.9794
469.2	21.31	5.515	A₁	0.9794
451.6	22.15	1.09	B₂	0.9794
440.1	22.72	0	A₂	0.9794
426.3	23.46	0.4231	B₁	0.9794
424	23.59	349.7	B₂	0.9794
422.5	23.67	0.1493	A₁	0.9794
407.4	24.54	0	A₂	0.9794
382.4	26.15	6.592	B₂	0.9794
380.8	26.26	0	A₂	0.9794
354.7	28.19	23.94	B₂	0.9794
347.4	28.79	0.02	B₁	0.9794
346.6	28.85	0	A₂	0.9794
326.2	30.66	4.136	A₁	0.9794
318.1	31.44	5.071	B₂	0.9794
292.8	34.15	0.3788	B₁	0.9794
274.3	36.46	0	A₂	0.9794
245.4	40.75	0.0901	B₁	0.9794
221.7	45.1	0.3188	B₁	0.9794
214.9	46.53	82.68	A₁	0.9794
213.2	46.91	0	A₂	0.9794
209.6	47.7	364.1	B₂	0.9794
203.5	49.14	0	A₂	0.9794
200.4	49.89	4.136	B₁	0.9794
178	56.18	1.859	A₁	0.9794
177.3	56.39	0	A₂	0.9794
152.9	65.41	0.7465	B₂	0.9794
121.5	82.3	0.2781	B₁	0.9794
96.28	103.9	0.8466	B₁	0.9794
82.27	121.5	0.0002	A₁	0.9794
70.68	141.5	0	A₂	0.9794
54.08	184.9	0	A₂	0.9794
22.63	441.8	0.0009	B₁	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