NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3126	3.199	4.963	A	0.9595
3123	3.202	5.506	A	0.9595
3109	3.217	3.401	A	0.9595
3097	3.229	3.477	A	0.9595
3083	3.243	63.44	A	0.9595
3081	3.245	72.55	A	0.9595
3080	3.246	57.32	A	0.9595
3072	3.256	48.36	A	0.9595
3068	3.259	35.75	A	0.9595
3063	3.265	16.82	A	0.9595
3062	3.266	15.4	A	0.9595
3056	3.272	11.65	A	0.9595
3055	3.273	14.4	A	0.9595
3053	3.275	1.7	A	0.9595
3052	3.276	4.602	A	0.9595
3051	3.277	4.805	A	0.9595
3049	3.28	1.149	A	0.9595
3049	3.28	5.81	A	0.9595
3046	3.283	3.835	A	0.9595
1599	6.253	3.565	A	0.9523
1594	6.275	2.763	A	0.9523
1587	6.301	2.469	A	0.9523
1564	6.393	6.074	A	0.9523
1558	6.419	0.1491	A	0.9523
1539	6.499	4.002	A	0.9523
1525	6.558	1.304	A	0.9523
1521	6.574	0.7289	A	0.9523
1516	6.596	8.326	A	0.9523
1494	6.695	6.604	A	0.9523
1490	6.713	2.008	A	0.9523
1480	6.759	2.614	A	0.9523
1475	6.78	3.408	A	0.9523
1466	6.823	7.997	A	0.9523
1445	6.921	0.1208	A	0.9523
1439	6.951	1.591	A	0.9523
1423	7.027	19.42	A	0.9523
1417	7.056	2.447	A	0.9523
1406	7.114	6.5	A	0.9523
1385	7.221	2.176	A	0.9523
1378	7.255	0.4985	A	0.9523
1366	7.323	1.26	A	0.9523
1350	7.407	0.4657	A	0.9523
1343	7.444	0.7676	A	0.9523
1334	7.499	2.216	A	0.9523
1325	7.548	2.372	A	0.9523
1321	7.569	4.436	A	0.9523
1315	7.603	1.004	A	0.9523
1307	7.653	0.5295	A	0.9523
1289	7.76	0.8143	A	0.9523
1283	7.794	1.41	A	0.9523
1276	7.837	2.368	A	0.9523
1264	7.912	5.743	A	0.9523
1244	8.039	0.1876	A	0.9523
1235	8.097	5.348	A	0.9523
1218	8.213	3.514	A	0.9523
1215	8.228	0.406	A	0.9523
1200	8.332	0.0794	A	0.9523
1188	8.419	4.413	A	0.9523
1181	8.467	1.266	A	0.9523
1179	8.482	1.808	A	0.9523
1171	8.537	1.151	A	0.9523
1163	8.596	0.2888	A	0.9523
1161	8.611	2.427	A	0.9523
1158	8.639	2.71	A	0.9523
1155	8.657	0.746	A	0.9523
1139	8.783	0.0203	A	0.9523
1124	8.897	1.985	A	0.9523
1078	9.28	2.302	A	0.9523
1069	9.352	2.528	A	0.9523
1056	9.468	0.2494	A	0.9563
1042	9.6	7.037	A	0.9563
1008	9.922	1.827	A	0.9563
1004	9.959	0.607	A	0.9563
997.6	10.02	0.9566	A	0.9563
992.2	10.08	0.4045	A	0.9563
984.6	10.16	0.0357	A	0.9563
969.8	10.31	0.2902	A	0.9563
962.2	10.39	0.7639	A	0.9563
958.1	10.44	0.2469	A	0.9563
952.6	10.5	5.246	A	0.9563
939.5	10.64	0.2078	A	0.9563
922.5	10.84	3.738	A	0.9563
915.6	10.92	1.151	A	0.9563
912.9	10.95	25.56	A	0.9563
893.8	11.19	1.863	A	0.9563
887.1	11.27	44.19	A	0.9563
871.8	11.47	2.568	A	0.9563
861.2	11.61	3.704	A	0.9563
847	11.81	39.55	A	0.9563
842.9	11.86	17.17	A	0.9563
840.6	11.9	11.46	A	0.9563
823.1	12.15	1.859	A	0.9563
818.5	12.22	8.324	A	0.9563
808.9	12.36	3.95	A	0.9563
800.3	12.49	9.147	A	0.9563
787.9	12.69	8.514	A	0.9563
780.8	12.81	4.182	A	0.9563
762.3	13.12	2.571	A	0.9563
758.8	13.18	0.3686	A	0.9563
756.5	13.22	29.24	A	0.9563
746.4	13.4	14.92	A	0.9563
744.5	13.43	7.793	A	0.9563
741.2	13.49	37.11	A	0.9563
733.7	13.63	3.353	A	0.9563
724.8	13.8	0.3357	A	0.9563
707.6	14.13	4.106	A	0.9563
703.6	14.21	8.646	A	0.9563
658	15.2	11.95	A	0.9563
645	15.5	0.4216	A	0.9563
644.1	15.53	18.09	A	0.9563
629.9	15.88	0.0861	A	0.9563
614.4	16.27	1.716	A	0.9563
603.9	16.56	3.825	A	0.9563
584.1	17.12	1.435	A	0.9563
577.4	17.32	0.971	A	0.9563
566.2	17.66	6.541	A	0.9563
554.2	18.04	1.519	A	0.9563
534.4	18.71	7.537	A	0.9563
530	18.87	0.8537	A	0.9563
525.7	19.02	2.161	A	0.9563
520.1	19.23	0.6224	A	0.9563
514.5	19.44	1.107	A	0.9563
501.3	19.95	3.205	A	0.9563
480.7	20.8	3.307	A	0.9563
465.1	21.5	5.704	A	0.9563
453.8	22.04	0.158	A	0.9563
431.1	23.2	1.841	A	0.9563
426.9	23.42	1.607	A	0.9563
412.8	24.22	2.024	A	0.9563
398.3	25.11	1.555	A	0.9563
349.6	28.61	0.4487	A	0.9563
345.4	28.95	0.2042	A	0.9563
329.2	30.37	4.617	A	0.9563
315.3	31.72	0.3913	A	0.9563
300.5	33.27	0.6256	A	0.9563
283.5	35.27	0.1216	A	0.9563
271.8	36.79	1.022	A	0.9563
254.4	39.31	0.3513	A	0.9563
222.7	44.9	1.152	A	0.9563
204.1	49.01	1.811	A	0.9563
194.4	51.44	0.4807	A	0.9563
159.7	62.62	0.1026	A	0.9563
146.5	68.25	0.0275	A	0.9563
134.7	74.26	0.9503	A	0.9563
104.7	95.49	0.1863	A	0.9563
82.93	120.6	0.1466	A	0.9563
68.38	146.2	0.2701	A	0.9563
58.74	170.2	0.344	A	0.9563
45.63	219.1	0.0662	A	0.9563
24.95	400.8	0.0601	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