NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3124	3.201	10.07	A	0.9595
3112	3.214	6.842	A	0.9595
3107	3.219	4.251	A	0.9595
3105	3.221	41.75	A	0.9595
3102	3.223	49.67	A	0.9595
3090	3.237	5.078	A	0.9595
3088	3.238	5.397	A	0.9595
3084	3.243	0.9055	A	0.9595
3081	3.246	64.75	A	0.9595
3075	3.252	20.51	A	0.9595
3074	3.254	57.35	A	0.9595
3072	3.255	39.54	A	0.9595
3070	3.257	33.78	A	0.9595
3062	3.266	12.13	A	0.9595
3059	3.269	1.706	A	0.9595
3058	3.27	0.6513	A	0.9595
3055	3.274	5.202	A	0.9595
3051	3.278	6.641	A	0.9595
3048	3.28	0.9062	A	0.9595
1589	6.292	1.84	A	0.9523
1586	6.304	0.9275	A	0.9523
1585	6.31	2.762	A	0.9523
1578	6.336	0.5239	A	0.9523
1551	6.449	0.9755	A	0.9523
1537	6.508	1.087	A	0.9523
1532	6.528	6.973	A	0.9523
1527	6.548	2.89	A	0.9523
1522	6.571	0.9779	A	0.9523
1509	6.627	13.5	A	0.9523
1496	6.685	1.996	A	0.9523
1484	6.74	12.23	A	0.9523
1477	6.77	19.85	A	0.9523
1455	6.872	4.652	A	0.9523
1447	6.909	4.951	A	0.9523
1442	6.937	2.86	A	0.9523
1438	6.955	16.55	A	0.9523
1426	7.012	23.14	A	0.9523
1413	7.077	0.9598	A	0.9523
1397	7.157	2.175	A	0.9523
1386	7.213	0.2568	A	0.9523
1357	7.371	0.5183	A	0.9523
1348	7.417	0.5499	A	0.9523
1333	7.5	0.48	A	0.9523
1320	7.577	1.46	A	0.9523
1318	7.587	3.412	A	0.9523
1313	7.619	0.0596	A	0.9523
1310	7.634	4.161	A	0.9523
1294	7.726	0.0687	A	0.9523
1290	7.752	2.072	A	0.9523
1282	7.797	2.664	A	0.9523
1268	7.884	3.206	A	0.9523
1249	8.009	0.912	A	0.9523
1239	8.072	2.791	A	0.9523
1230	8.131	1.149	A	0.9523
1224	8.167	1.457	A	0.9523
1215	8.231	1.647	A	0.9523
1196	8.361	1.103	A	0.9523
1190	8.401	0.7033	A	0.9523
1186	8.434	0.5935	A	0.9523
1180	8.475	2.285	A	0.9523
1179	8.484	0.4116	A	0.9523
1167	8.571	0.4978	A	0.9523
1156	8.651	3.988	A	0.9523
1154	8.669	0.1325	A	0.9523
1123	8.901	1.36	A	0.9523
1104	9.057	1.475	A	0.9523
1103	9.068	0.1223	A	0.9523
1091	9.165	0.4177	A	0.9523
1061	9.423	0.2629	A	0.9563
1057	9.46	3.673	A	0.9563
1050	9.526	4.025	A	0.9563
1036	9.657	2.664	A	0.9563
1025	9.757	1.487	A	0.9563
1001	9.985	1.015	A	0.9563
997.3	10.03	0.9236	A	0.9563
992.9	10.07	1.329	A	0.9563
987.9	10.12	0.1599	A	0.9563
982	10.18	0.0654	A	0.9563
974.7	10.26	0.58	A	0.9563
968	10.33	0.3861	A	0.9563
955.3	10.47	0.6277	A	0.9563
953.7	10.49	1.969	A	0.9563
938.4	10.66	1.032	A	0.9563
929.6	10.76	0.1871	A	0.9563
900.4	11.11	2.341	A	0.9563
895.9	11.16	13.32	A	0.9563
892.7	11.2	7.422	A	0.9563
872.4	11.46	6.19	A	0.9563
866.4	11.54	4.558	A	0.9563
858.7	11.65	1.355	A	0.9563
844	11.85	2.743	A	0.9563
841	11.89	18.29	A	0.9563
812.1	12.31	1.268	A	0.9563
809.3	12.36	40.23	A	0.9563
797.3	12.54	4.596	A	0.9563
774.9	12.91	1.034	A	0.9563
773.3	12.93	0.6154	A	0.9563
767.6	13.03	2.797	A	0.9563
758.8	13.18	5.044	A	0.9563
755.6	13.23	70.69	A	0.9563
751.6	13.3	29.21	A	0.9563
743.2	13.45	38.49	A	0.9563
742.9	13.46	3.964	A	0.9563
722.8	13.84	23.23	A	0.9563
706.2	14.16	0.4185	A	0.9563
691.1	14.47	7.656	A	0.9563
685.8	14.58	1.192	A	0.9563
672.2	14.88	1.717	A	0.9563
671	14.9	1.769	A	0.9563
640.1	15.62	0.6146	A	0.9563
628.1	15.92	4.684	A	0.9563
623.5	16.04	0.5567	A	0.9563
599.9	16.67	3.112	A	0.9563
597.4	16.74	1.847	A	0.9563
587.3	17.03	6.86	A	0.9563
560.9	17.83	0.3398	A	0.9563
554.7	18.03	1.462	A	0.9563
548.8	18.22	0.5977	A	0.9563
541.5	18.47	3.125	A	0.9563
524.7	19.06	5.362	A	0.9563
517.6	19.32	4.958	A	0.9563
514.2	19.45	2.068	A	0.9563
479.5	20.85	0.8994	A	0.9563
467.7	21.38	0.3567	A	0.9563
460.6	21.71	1.679	A	0.9563
453.7	22.04	6.47	A	0.9563
430.6	23.22	1.072	A	0.9563
425.4	23.5	2.408	A	0.9563
409.7	24.41	0.2609	A	0.9563
396.8	25.2	1.395	A	0.9563
372.9	26.82	0.1669	A	0.9563
354.3	28.23	0.2942	A	0.9563
312.5	32	0.7424	A	0.9563
311.7	32.08	1.624	A	0.9563
291.9	34.26	0.583	A	0.9563
272.7	36.67	0.4926	A	0.9563
269.8	37.06	0.3027	A	0.9563
232.3	43.04	0.1013	A	0.9563
210.4	47.53	0.1509	A	0.9563
206.4	48.44	0.427	A	0.9563
184.5	54.19	1.68	A	0.9563
179.4	55.73	0.1228	A	0.9563
129.7	77.09	0.1739	A	0.9563
121.5	82.3	0.7835	A	0.9563
94.38	106	0.8493	A	0.9563
83.39	119.9	0.1628	A	0.9563
77.88	128.4	0.0287	A	0.9563
63.76	156.8	0.1531	A	0.9563
36.3	275.5	0.0736	A	0.9563
26.51	377.2	0.0624	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