NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3084	3.242	47.05	B_U	0.9595
3084	3.243	0	A_G	0.9595
3068	3.259	0	A_G	0.9595
3068	3.259	102.2	B_U	0.9595
3064	3.264	143.3	A_U	0.9595
3064	3.264	0	A_G	0.9595
3063	3.265	4.561	B_U	0.9595
3062	3.266	0	B_G	0.9595
3058	3.27	0	B_G	0.9595
3058	3.27	4.235	A_U	0.9595
3054	3.275	1.404	B_U	0.9595
3053	3.275	0	A_G	0.9595
3049	3.279	34.86	A_U	0.9595
3049	3.279	0	B_G	0.9595
3042	3.287	1.719	B_U	0.9595
3042	3.287	0	A_G	0.9595
3041	3.289	0	B_G	0.9595
3041	3.289	3.171	A_U	0.9595
3040	3.29	5.408	B_U	0.9595
3040	3.29	0	A_G	0.9595
1608	6.217	0.9572	B_U	0.9523
1608	6.218	0	A_G	0.9523
1583	6.315	12.38	A_U	0.9523
1582	6.32	0	B_G	0.9523
1575	6.347	16.34	B_U	0.9523
1575	6.347	0	A_G	0.9523
1561	6.404	0	B_G	0.9523
1559	6.413	0.3651	A_U	0.9523
1538	6.501	0.6174	B_U	0.9523
1538	6.502	0	A_G	0.9523
1485	6.732	0.0074	A_U	0.9523
1485	6.732	0	B_G	0.9523
1464	6.83	0	B_G	0.9523
1463	6.836	5.911	A_U	0.9523
1432	6.982	0.0045	B_U	0.9523
1432	6.985	0	A_G	0.9523
1416	7.06	0	B_G	0.9523
1416	7.062	1.839	A_U	0.9523
1415	7.068	23.01	B_U	0.9523
1415	7.068	0	A_G	0.9523
1399	7.149	0	B_G	0.9523
1399	7.149	0.0149	A_U	0.9523
1382	7.234	0.6629	B_U	0.9523
1382	7.235	0	A_G	0.9523
1353	7.392	0	B_G	0.9523
1353	7.393	0.0048	A_U	0.9523
1312	7.622	0.252	B_U	0.9523
1312	7.623	0	A_G	0.9523
1308	7.647	0	B_G	0.9523
1306	7.659	10.31	A_U	0.9523
1242	8.055	8.764	B_U	0.9523
1241	8.056	0	A_G	0.9523
1238	8.075	0	B_G	0.9523
1238	8.077	0.082	A_U	0.9523
1232	8.118	0.1173	B_U	0.9523
1231	8.122	0	A_G	0.9523
1198	8.35	0.2758	A_U	0.9523
1197	8.352	0	B_G	0.9523
1167	8.567	18.55	A_U	0.9523
1167	8.572	0	B_G	0.9523
1163	8.6	0	B_G	0.9523
1161	8.61	1.912	A_U	0.9523
1142	8.758	0	B_G	0.9523
1141	8.763	2.665	A_U	0.9523
1133	8.824	0	A_G	0.9523
1133	8.827	0.0447	B_U	0.9523
1096	9.124	0	B_G	0.9523
1096	9.128	0.1264	A_U	0.9523
1077	9.287	6.867	B_U	0.9523
1077	9.289	0	A_G	0.9523
1056	9.471	0	A_G	0.9563
1055	9.48	0.2449	B_U	0.9563
992.4	10.08	0.2264	B_U	0.9563
991.5	10.09	0	A_G	0.9563
975.9	10.25	2.526	B_U	0.9563
972.9	10.28	0	A_G	0.9563
965.5	10.36	0	A_G	0.9563
964.7	10.37	0	B_G	0.9563
964.1	10.37	2.383	B_U	0.9563
961.6	10.4	0.4279	A_U	0.9563
955.6	10.46	1.366	B_U	0.9563
955	10.47	0	A_G	0.9563
950.6	10.52	0.8546	A_U	0.9563
949.7	10.53	0	B_G	0.9563
903.3	11.07	6.862	A_U	0.9563
897.4	11.14	0	B_G	0.9563
889	11.25	0	B_G	0.9563
885	11.3	0.452	A_U	0.9563
841.8	11.88	0	A_G	0.9563
838	11.93	248	B_U	0.9563
820.2	12.19	3.171	B_U	0.9563
818.4	12.22	0	A_G	0.9563
817.6	12.23	2.842	B_U	0.9563
816.6	12.25	0	A_G	0.9563
800.1	12.5	0	A_G	0.9563
799.9	12.5	0.1142	B_U	0.9563
798.2	12.53	2.31	A_U	0.9563
794.3	12.59	0	B_G	0.9563
764	13.09	7.742	B_U	0.9563
760.2	13.15	0	A_G	0.9563
739.3	13.53	0	A_G	0.9563
736.9	13.57	0.0055	A_U	0.9563
736.8	13.57	0	B_G	0.9563
734.7	13.61	30.63	B_U	0.9563
706.5	14.15	0	A_G	0.9563
702.9	14.23	71.28	B_U	0.9563
689.9	14.49	0.448	B_U	0.9563
689.7	14.5	0	A_G	0.9563
674.4	14.83	0	B_G	0.9563
672	14.88	0.0478	A_U	0.9563
576.5	17.35	0.1099	B_U	0.9563
575.7	17.37	0	A_G	0.9563
574.6	17.4	0	A_G	0.9563
574	17.42	0.0551	B_U	0.9563
547.9	18.25	3.34	A_U	0.9563
547.5	18.26	0	B_G	0.9563
524.2	19.08	1.313	A_U	0.9563
520.5	19.21	0	B_G	0.9563
502.1	19.92	0.3261	B_U	0.9563
501.6	19.94	0	A_G	0.9563
499.5	20.02	0	B_G	0.9563
498.9	20.04	0.0598	A_U	0.9563
497.3	20.11	3.815	B_U	0.9563
497	20.12	0	A_G	0.9563
489.8	20.41	0	A_G	0.9563
487.6	20.51	3.629	B_U	0.9563
453.9	22.03	0	B_G	0.9563
453	22.07	0.0081	A_U	0.9563
404.7	24.71	0.1547	B_U	0.9563
404.4	24.73	0	A_G	0.9563
397.4	25.17	0	A_U	0.9563
394.1	25.38	0	B_G	0.9563
351.3	28.46	1.793	A_U	0.9563
350.8	28.51	0	B_G	0.9563
266.6	37.51	0	A_G	0.9563
260	38.46	0.1933	B_U	0.9563
254.7	39.26	0.0041	A_U	0.9563
248.9	40.18	0	B_G	0.9563
219.7	45.51	0	A_G	0.9563
211.2	47.35	14.79	B_U	0.9563
168.8	59.24	0	B_G	0.9563
153.5	65.13	0.0017	A_U	0.9563
120.3	83.14	0.9016	B_U	0.9563
118.5	84.38	0	A_G	0.9563
94.57	105.7	0	A_G	0.9563
84.97	117.7	0.0131	A_U	0.9563
70.13	142.6	0.3033	B_U	0.9563
37.94	263.6	0	B_G	0.9563
36.94	270.7	0	A_G	0.9563
12.94	772.5	0.0041	A_U	0.9563

Vibrations

Note(s):

Pyrene dimer step
# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine # iop(3/ 24=3)

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