NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3084	3.242	83.18	A	0.9597
3066	3.262	18.32	A	0.9597
3063	3.265	143.3	A	0.9597
3058	3.27	102.3	A	0.9597
3051	3.278	129.2	A	0.9597
3050	3.279	210.4	A	0.9597
3049	3.28	89.35	A	0.9597
3044	3.285	2.439	A	0.9597
3041	3.289	66.32	A	0.9597
3039	3.291	7.86	A	0.9597
3038	3.292	36.16	A	0.9597
3036	3.294	2.931	A	0.9597
3034	3.295	8.356	A	0.9597
3034	3.296	38.99	A	0.9597
3033	3.297	31.61	A	0.9597
3031	3.299	35.55	A	0.9597
3030	3.3	12.27	A	0.9597
3029	3.301	0.1481	A	0.9597
3029	3.302	5.981	A	0.9597
3027	3.303	1.697	A	0.9597
1657	6.033	0.607	A	0.9691
1624	6.157	28.25	A	0.9691
1623	6.162	3.456	A	0.9691
1620	6.171	3.051	A	0.9691
1612	6.203	20.51	A	0.9691
1607	6.221	39.87	A	0.9691
1602	6.244	11.15	A	0.9691
1592	6.28	8.287	A	0.9691
1586	6.304	34	A	0.9691
1578	6.336	24.16	A	0.9691
1576	6.345	2.723	A	0.9691
1574	6.354	27.24	A	0.9691
1558	6.417	76.46	A	0.9691
1553	6.438	1.999	A	0.9691
1547	6.462	7.813	A	0.9691
1539	6.499	3.138	A	0.9691
1528	6.543	49.36	A	0.9691
1522	6.57	13.22	A	0.9691
1519	6.585	88.06	A	0.9691
1507	6.638	9.768	A	0.9691
1496	6.685	4.843	A	0.9691
1492	6.7	10.2	A	0.9691
1489	6.714	6.357	A	0.9691
1478	6.764	19.26	A	0.9691
1474	6.784	3.962	A	0.9691
1467	6.815	4.335	A	0.9691
1464	6.83	11.68	A	0.9691
1461	6.844	4.194	A	0.9691
1456	6.869	6.156	A	0.9691
1453	6.883	12.25	A	0.9691
1444	6.926	2.732	A	0.9691
1440	6.945	8.105	A	0.9691
1435	6.967	22.94	A	0.9691
1424	7.021	3.869	A	0.9691
1417	7.056	19.03	A	0.9691
1413	7.075	2.2	A	0.9691
1413	7.077	14.15	A	0.9691
1409	7.097	2.031	A	0.9691
1405	7.118	13.69	A	0.9691
1395	7.169	3.112	A	0.9691
1392	7.183	8.015	A	0.9691
1389	7.198	5.779	A	0.9691
1375	7.27	7.448	A	0.9691
1372	7.29	6.789	A	0.9691
1369	7.307	1.55	A	0.9691
1361	7.346	10.08	A	0.9691
1357	7.37	15.28	A	0.9691
1354	7.384	2.363	A	0.9691
1352	7.398	18.16	A	0.9691
1349	7.412	60.58	A	0.9691
1343	7.444	28.25	A	0.9691
1338	7.475	58.65	A	0.9691
1328	7.53	12.53	A	0.9691
1324	7.553	19.61	A	0.9691
1322	7.566	18.46	A	0.9691
1317	7.592	29.39	A	0.9691
1308	7.644	121.4	A	0.9691
1301	7.689	20.33	A	0.9691
1293	7.732	21.09	A	0.9691
1287	7.77	10.06	A	0.9691
1279	7.821	4.174	A	0.9691
1272	7.861	3.117	A	0.9691
1264	7.911	14.21	A	0.9691
1260	7.936	5.436	A	0.9691
1254	7.975	7.142	A	0.9691
1248	8.012	17.83	A	0.9691
1245	8.034	71.13	A	0.9691
1240	8.066	14.88	A	0.9691
1233	8.111	83.22	A	0.9691
1230	8.132	11.82	A	0.9691
1215	8.228	26.45	A	0.9691
1205	8.299	43	A	0.9691
1201	8.33	33.79	A	0.9691
1189	8.412	29.29	A	0.9691
1180	8.475	64.61	A	0.9691
1177	8.497	13.35	A	0.9691
1173	8.524	46.93	A	0.9691
1170	8.548	16.4	A	0.9691
1161	8.613	5.825	A	0.9691
1156	8.649	53.22	A	0.9691
1155	8.658	4.439	A	0.9691
1152	8.682	37	A	0.9691
1144	8.743	28.11	A	0.9691
1139	8.782	144.8	A	0.9691
1136	8.801	8.948	A	0.9691
1127	8.874	4.85	A	0.9691
1111	9.004	23.9	A	0.9691
1102	9.076	32.11	A	0.9691
1095	9.135	2.246	A	0.9691
1085	9.219	3.281	A	0.9794
1071	9.333	2.81	A	0.9794
1059	9.446	4.134	A	0.9794
1047	9.553	6.039	A	0.9794
1036	9.657	4.605	A	0.9794
1020	9.803	4.07	A	0.9794
1004	9.961	3.96	A	0.9794
1001	9.99	6.732	A	0.9794
976.3	10.24	4.841	A	0.9794
940.9	10.63	1.246	A	0.9794
939.4	10.65	6.172	A	0.9794
938.4	10.66	0.4917	A	0.9794
935.5	10.69	1.16	A	0.9794
934.8	10.7	0.1735	A	0.9794
928.8	10.77	0.3998	A	0.9794
914.7	10.93	2.07	A	0.9794
911.8	10.97	0.8234	A	0.9794
907.7	11.02	0.916	A	0.9794
893.9	11.19	1.135	A	0.9794
887.5	11.27	0.8629	A	0.9794
881.6	11.34	1.993	A	0.9794
862.4	11.6	83.76	A	0.9794
858.7	11.65	65.55	A	0.9794
851.2	11.75	4.449	A	0.9794
848	11.79	33.09	A	0.9794
841.2	11.89	2.505	A	0.9794
839.4	11.91	9.577	A	0.9794
833.4	12	27.66	A	0.9794
829.8	12.05	3.625	A	0.9794
823.7	12.14	0.3189	A	0.9794
818.6	12.22	6.242	A	0.9794
813.7	12.29	12.69	A	0.9794
810.3	12.34	0.7526	A	0.9794
800.5	12.49	1.431	A	0.9794
797.6	12.54	0.6927	A	0.9794
792.7	12.62	2.649	A	0.9794
782.6	12.78	2.162	A	0.9794
775.7	12.89	0.3957	A	0.9794
773.5	12.93	1.727	A	0.9794
770.2	12.98	9.339	A	0.9794
765	13.07	1.579	A	0.9794
764.2	13.09	2.674	A	0.9794
761	13.14	1.153	A	0.9794
759.8	13.16	1.199	A	0.9794
758.9	13.18	2.169	A	0.9794
753.6	13.27	0.719	A	0.9794
744.3	13.44	0.9098	A	0.9794
739.5	13.52	0.7634	A	0.9794
735.9	13.59	0.2981	A	0.9794
734	13.62	1.869	A	0.9794
729.3	13.71	0.8351	A	0.9794
718.1	13.93	0.6394	A	0.9794
713.4	14.02	0.6361	A	0.9794
706.1	14.16	2.558	A	0.9794
702.4	14.24	0.4277	A	0.9794
693.8	14.41	0.946	A	0.9794
692.2	14.45	0.2667	A	0.9794
684.8	14.6	1.488	A	0.9794
673.9	14.84	0.5748	A	0.9794
671.5	14.89	1.156	A	0.9794
667.6	14.98	1.898	A	0.9794
662.7	15.09	0.5725	A	0.9794
657.2	15.22	0.0657	A	0.9794
651.9	15.34	0.9456	A	0.9794
648.8	15.41	0.9243	A	0.9794
634.9	15.75	3.277	A	0.9794
626.4	15.96	2.219	A	0.9794
624.1	16.02	0.7005	A	0.9794
618.9	16.16	4.759	A	0.9794
616	16.23	4.562	A	0.9794
610.7	16.37	1.141	A	0.9794
608.6	16.43	2.49	A	0.9794
605.7	16.51	0.4984	A	0.9794
601.5	16.62	0.6441	A	0.9794
596.3	16.77	2.053	A	0.9794
594.9	16.81	3.184	A	0.9794
593.3	16.86	6.793	A	0.9794
588.9	16.98	2.896	A	0.9794
584.3	17.11	0.2578	A	0.9794
578	17.3	0.401	A	0.9794
573.5	17.44	0.3697	A	0.9794
570.9	17.52	0.576	A	0.9794
567.1	17.63	0.5659	A	0.9794
565.7	17.68	0.9952	A	0.9794
556.9	17.96	1.194	A	0.9794
551.5	18.13	0.4379	A	0.9794
541.7	18.46	0.8313	A	0.9794
539.7	18.53	2.594	A	0.9794
535.5	18.68	1.903	A	0.9794
525.9	19.01	0.7595	A	0.9794
521.2	19.19	2.203	A	0.9794
506.7	19.73	0.0629	A	0.9794
500.3	19.99	0.5495	A	0.9794
494.9	20.21	1.052	A	0.9794
477.2	20.95	1.32	A	0.9794
475.5	21.03	3.528	A	0.9794
462.1	21.64	0.2245	A	0.9794
459.2	21.78	1.037	A	0.9794
453.4	22.06	0.8576	A	0.9794
450	22.22	0.4498	A	0.9794
429.9	23.26	0.123	A	0.9794
426.7	23.44	0.8317	A	0.9794
416.9	23.99	1.355	A	0.9794
413.6	24.18	0.0881	A	0.9794
402.8	24.83	0.4669	A	0.9794
397.7	25.14	1.977	A	0.9794
391.1	25.57	0.5948	A	0.9794
387.7	25.79	0.4796	A	0.9794
385.9	25.91	0.3624	A	0.9794
370.5	26.99	1.277	A	0.9794
365.1	27.39	1.086	A	0.9794
353.1	28.32	0.8544	A	0.9794
350.5	28.53	0.6295	A	0.9794
335.6	29.8	1.431	A	0.9794
333.7	29.97	1.653	A	0.9794
322.7	30.98	1.149	A	0.9794
319.8	31.27	3.395	A	0.9794
311.1	32.14	0.1508	A	0.9794
307.1	32.56	0.0394	A	0.9794
299.5	33.39	0.8894	A	0.9794
283.6	35.26	0.5749	A	0.9794
267.7	37.35	1.654	A	0.9794
261.7	38.21	3.704	A	0.9794
257.4	38.85	5.122	A	0.9794
250.4	39.93	0.89	A	0.9794
240.1	41.65	1.361	A	0.9794
229.7	43.53	0.5512	A	0.9794
223.6	44.72	1.47	A	0.9794
208.2	48.03	11.11	A	0.9794
207.1	48.28	1.136	A	0.9794
185.8	53.81	0.1431	A	0.9794
181.5	55.09	1.553	A	0.9794
174.1	57.45	0.3154	A	0.9794
155.6	64.26	0.0173	A	0.9794
131.1	76.28	0.0733	A	0.9794
118.3	84.55	0.093	A	0.9794
111	90.06	0.0499	A	0.9794
100.7	99.28	0.0307	A	0.9794
76.34	131	0.5169	A	0.9794
68.27	146.5	0.3167	A	0.9794
59.62	167.7	0.3254	A	0.9794
35.91	278.4	0.0028	A	0.9794
30.38	329.2	0.0014	A	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