NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3122	3.203	6.114	A	0.9595
3096	3.23	2.959	A	0.9595
3084	3.243	56.03	A	0.9595
3083	3.243	101.5	A	0.9595
3082	3.245	12.93	A	0.9595
3074	3.253	43.03	A	0.9595
3071	3.257	32.1	A	0.9595
3068	3.259	46.57	A	0.9595
3068	3.259	25.96	A	0.9595
3065	3.262	3.525	A	0.9595
3056	3.272	16.46	A	0.9595
3053	3.275	5.99	A	0.9595
3053	3.275	3.9	A	0.9595
3052	3.277	9.478	A	0.9595
3050	3.279	4.526	A	0.9595
3049	3.28	6.892	A	0.9595
3049	3.28	3.345	A	0.9595
3046	3.283	2.68	A	0.9595
3045	3.284	9.503	A	0.9595
1606	6.228	3.596	A	0.9523
1596	6.264	0.6453	A	0.9523
1593	6.277	2.977	A	0.9523
1573	6.356	0.2447	A	0.9523
1566	6.387	1.634	A	0.9523
1535	6.516	11.91	A	0.9523
1531	6.53	5.001	A	0.9523
1529	6.541	10.15	A	0.9523
1523	6.566	7.773	A	0.9523
1506	6.639	6.05	A	0.9523
1490	6.71	4.019	A	0.9523
1477	6.769	16.24	A	0.9523
1469	6.806	4.268	A	0.9523
1460	6.85	0.518	A	0.9523
1453	6.881	0.8498	A	0.9523
1439	6.948	2.662	A	0.9523
1420	7.043	4.585	A	0.9523
1412	7.081	1.007	A	0.9523
1408	7.103	10.22	A	0.9523
1387	7.209	2.752	A	0.9523
1380	7.247	1.209	A	0.9523
1374	7.279	0.4167	A	0.9523
1364	7.333	1.457	A	0.9523
1350	7.41	1.561	A	0.9523
1345	7.434	1.996	A	0.9523
1332	7.505	3.887	A	0.9523
1325	7.549	4.666	A	0.9523
1319	7.582	1.493	A	0.9523
1307	7.653	0.3275	A	0.9523
1292	7.74	2.745	A	0.9523
1286	7.779	4.916	A	0.9523
1281	7.807	0.2906	A	0.9523
1266	7.901	5.59	A	0.9523
1261	7.93	1.62	A	0.9523
1250	8.002	1.571	A	0.9523
1225	8.165	1.074	A	0.9523
1220	8.197	4.342	A	0.9523
1210	8.266	1.734	A	0.9523
1197	8.351	0.8033	A	0.9523
1190	8.405	2.69	A	0.9523
1182	8.464	1.869	A	0.9523
1174	8.522	0.9632	A	0.9523
1169	8.554	0.5034	A	0.9523
1162	8.607	0.3867	A	0.9523
1160	8.621	4.036	A	0.9523
1149	8.705	4.597	A	0.9523
1137	8.796	0.156	A	0.9523
1117	8.952	0.7428	A	0.9523
1097	9.113	3.858	A	0.9523
1075	9.303	0.3297	A	0.9523
1037	9.641	0.7026	A	0.9563
1008	9.917	2.998	A	0.9563
1008	9.924	0.9103	A	0.9563
1004	9.96	0.4398	A	0.9563
987.5	10.13	0.0701	A	0.9563
984.7	10.16	0.0003	A	0.9563
978	10.22	0.755	A	0.9563
969.8	10.31	0.6589	A	0.9563
956	10.46	6.603	A	0.9563
951.1	10.51	4.758	A	0.9563
935.4	10.69	0.192	A	0.9563
931	10.74	7.439	A	0.9563
908.6	11.01	1.666	A	0.9563
897.3	11.14	1.157	A	0.9563
896.2	11.16	46.91	A	0.9563
887.8	11.26	1.245	A	0.9563
885.8	11.29	2.745	A	0.9563
877.1	11.4	72.48	A	0.9563
873	11.45	0.7839	A	0.9563
868.6	11.51	0.0225	A	0.9563
847.4	11.8	1.194	A	0.9563
845.3	11.83	1.625	A	0.9563
823.3	12.15	7.263	A	0.9563
808.9	12.36	9.016	A	0.9563
792.6	12.62	3.159	A	0.9563
790.2	12.66	1.056	A	0.9563
787.2	12.7	1.418	A	0.9563
772.2	12.95	3.173	A	0.9563
766.3	13.05	0.5852	A	0.9563
758.8	13.18	5.385	A	0.9563
753.7	13.27	0.2449	A	0.9563
752.7	13.29	44.25	A	0.9563
749.9	13.33	4.09	A	0.9563
741.8	13.48	23.48	A	0.9563
739.9	13.52	38.36	A	0.9563
729.1	13.71	2.682	A	0.9563
705.3	14.18	1.512	A	0.9563
682.9	14.64	2.006	A	0.9563
655.1	15.26	5.296	A	0.9563
649	15.41	0.5911	A	0.9563
637.5	15.69	0.7139	A	0.9563
631	15.85	5.468	A	0.9563
614.5	16.27	1.629	A	0.9563
611.3	16.36	1.778	A	0.9563
592.4	16.88	3.372	A	0.9563
589.1	16.97	2.479	A	0.9563
576.2	17.35	4.444	A	0.9563
541.8	18.46	0.9773	A	0.9563
536.3	18.65	1.026	A	0.9563
534.1	18.72	7.953	A	0.9563
529.6	18.88	2.094	A	0.9563
512.4	19.52	0.2965	A	0.9563
494.3	20.23	0.3809	A	0.9563
484.1	20.66	3.623	A	0.9563
474.3	21.08	11.79	A	0.9563
466.1	21.45	0.0237	A	0.9563
462.7	21.61	8.336	A	0.9563
430.3	23.24	0.7713	A	0.9563
410.8	24.34	1.894	A	0.9563
407.7	24.53	0.5312	A	0.9563
393.1	25.44	0.1167	A	0.9563
365.5	27.36	0.2751	A	0.9563
337.4	29.64	0.4326	A	0.9563
333.8	29.96	0.2168	A	0.9563
304.4	32.85	0.7423	A	0.9563
295.4	33.85	0.2266	A	0.9563
281.6	35.51	1.671	A	0.9563
268.2	37.29	0.1924	A	0.9563
226.7	44.11	0.4271	A	0.9563
222.5	44.93	1.087	A	0.9563
217.3	46.01	0.4002	A	0.9563
198.3	50.42	0.307	A	0.9563
156.7	63.82	0.1874	A	0.9563
149.1	67.05	0.2257	A	0.9563
119.8	83.48	0.8879	A	0.9563
103	97.12	0.7859	A	0.9563
81.26	123.1	0.1098	A	0.9563
65.56	152.5	0.1231	A	0.9563
60.65	164.9	0.1077	A	0.9563
41.47	241.1	0.0222	A	0.9563
21.24	470.9	0.0865	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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