NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.19	6.414	A	0.9597
3119	3.206	18.01	A	0.9597
3112	3.214	11.63	A	0.9597
3106	3.219	40.91	A	0.9597
3106	3.22	72.51	A	0.9597
3101	3.224	125.4	A	0.9597
3099	3.227	132.1	A	0.9597
3098	3.228	83.4	A	0.9597
3097	3.229	12.35	A	0.9597
3093	3.233	5.42	A	0.9597
3090	3.236	0.5718	A	0.9597
3086	3.241	4.707	A	0.9597
3084	3.243	4.216	A	0.9597
3083	3.243	3.194	A	0.9597
3081	3.245	1.274	A	0.9597
3081	3.246	7.896	A	0.9597
3078	3.249	0.0314	A	0.9597
3077	3.25	18.58	A	0.9597
3068	3.259	2.872	A	0.9597
3064	3.264	42.87	A	0.9597
3058	3.27	84.47	A	0.9597
3050	3.279	33.1	A	0.9597
3047	3.281	5.266	A	0.9597
3045	3.284	166.8	A	0.9597
3043	3.287	185.1	A	0.9597
3041	3.288	17.22	A	0.9597
3041	3.288	34.41	A	0.9597
3039	3.29	77.66	A	0.9597
1611	6.207	0.5497	A	0.9691
1606	6.227	11.23	A	0.9691
1597	6.263	141.8	A	0.9691
1595	6.271	319	A	0.9691
1593	6.279	41.04	A	0.9691
1583	6.316	19.46	A	0.9691
1580	6.329	529.4	A	0.9691
1578	6.338	501.9	A	0.9691
1576	6.344	4.052	A	0.9691
1573	6.359	51.86	A	0.9691
1569	6.372	263.4	A	0.9691
1565	6.388	2372	A	0.9691
1560	6.412	1145	A	0.9691
1546	6.467	521	A	0.9691
1538	6.503	6.848	A	0.9691
1533	6.523	17.41	A	0.9691
1530	6.538	183.9	A	0.9691
1508	6.63	204.8	A	0.9691
1502	6.656	15.37	A	0.9691
1496	6.683	11.71	A	0.9691
1487	6.724	12.69	A	0.9691
1484	6.737	160.9	A	0.9691
1482	6.747	436.8	A	0.9691
1479	6.762	64.19	A	0.9691
1471	6.799	0.4188	A	0.9691
1468	6.814	206.8	A	0.9691
1465	6.825	12.51	A	0.9691
1449	6.902	50.16	A	0.9691
1445	6.919	194.4	A	0.9691
1443	6.931	513.6	A	0.9691
1437	6.958	400.5	A	0.9691
1435	6.969	246.6	A	0.9691
1420	7.044	253.2	A	0.9691
1401	7.138	10.94	A	0.9691
1396	7.163	450	A	0.9691
1389	7.198	345.1	A	0.9691
1385	7.219	66.76	A	0.9691
1378	7.254	4.322	A	0.9691
1362	7.34	34.71	A	0.9691
1356	7.375	0.9153	A	0.9691
1354	7.385	131.2	A	0.9691
1351	7.401	47.29	A	0.9691
1346	7.429	48.26	A	0.9691
1341	7.455	163.9	A	0.9691
1337	7.477	5.611	A	0.9691
1335	7.493	31.79	A	0.9691
1328	7.528	6.871	A	0.9691
1326	7.54	257.1	A	0.9691
1324	7.552	38.35	A	0.9691
1315	7.603	64.37	A	0.9691
1311	7.63	98.76	A	0.9691
1305	7.661	471.2	A	0.9691
1303	7.673	33.9	A	0.9691
1296	7.714	63.07	A	0.9691
1294	7.726	141.1	A	0.9691
1286	7.775	44.09	A	0.9691
1277	7.83	35.3	A	0.9691
1270	7.872	181.2	A	0.9691
1261	7.932	84.02	A	0.9691
1256	7.961	106.3	A	0.9691
1252	7.987	23.86	A	0.9691
1250	8.001	1799	A	0.9691
1247	8.018	452.3	A	0.9691
1236	8.093	34.32	A	0.9691
1231	8.123	510.6	A	0.9691
1222	8.182	101.1	A	0.9691
1217	8.214	3041	A	0.9691
1208	8.276	34.79	A	0.9691
1202	8.317	27.5	A	0.9691
1197	8.351	96.78	A	0.9691
1192	8.392	1.256	A	0.9691
1186	8.434	495.5	A	0.9691
1170	8.549	121	A	0.9691
1164	8.594	1.704	A	0.9691
1159	8.63	55.48	A	0.9691
1152	8.68	10.38	A	0.9691
1149	8.705	75.04	A	0.9691
1142	8.754	56.04	A	0.9691
1124	8.9	15.15	A	0.9691
1116	8.962	209.2	A	0.9691
1112	8.99	447.4	A	0.9691
1110	9.013	77.29	A	0.9691
1104	9.061	74	A	0.9691
1099	9.098	0.2504	A	0.9691
1093	9.152	226	A	0.9691
1088	9.189	71.87	A	0.9691
1086	9.208	137.9	A	0.9794
1076	9.297	18.36	A	0.9794
1068	9.364	256.8	A	0.9794
1066	9.377	240.5	A	0.9794
1053	9.495	197	A	0.9794
1045	9.569	8.325	A	0.9794
1022	9.783	114.2	A	0.9794
1007	9.933	3568	A	0.9794
1001	9.989	68.16	A	0.9794
995	10.05	497.7	A	0.9794
987.9	10.12	45.08	A	0.9794
960.8	10.41	2285	A	0.9794
943.1	10.6	0.6044	A	0.9794
932.1	10.73	0.0957	A	0.9794
919.8	10.87	7.97	A	0.9794
918.5	10.89	28.67	A	0.9794
914.1	10.94	98.89	A	0.9794
910.1	10.99	617.7	A	0.9794
908.6	11.01	232.9	A	0.9794
906.7	11.03	5724	A	0.9794
899.5	11.12	47.51	A	0.9794
897.2	11.15	28.63	A	0.9794
882.2	11.34	12.76	A	0.9794
877.3	11.4	80.5	A	0.9794
866.2	11.54	482.3	A	0.9794
859.1	11.64	2.563	A	0.9794
851.7	11.74	8.03	A	0.9794
842.9	11.86	309.4	A	0.9794
840.5	11.9	3.977	A	0.9794
835.4	11.97	141.8	A	0.9794
834.3	11.99	25.45	A	0.9794
830.4	12.04	80.07	A	0.9794
828.5	12.07	3.145	A	0.9794
823.2	12.15	6.961	A	0.9794
821.7	12.17	2684	A	0.9794
813.7	12.29	0.9954	A	0.9794
808.3	12.37	51.13	A	0.9794
799.8	12.5	15.4	A	0.9794
796.8	12.55	5.243	A	0.9794
796.5	12.56	12.22	A	0.9794
793	12.61	39.64	A	0.9794
785.4	12.73	16.09	A	0.9794
783.7	12.76	72.73	A	0.9794
780.4	12.81	34.4	A	0.9794
770.1	12.99	24.1	A	0.9794
764.6	13.08	65.95	A	0.9794
755	13.25	90.21	A	0.9794
749.7	13.34	48.16	A	0.9794
747.9	13.37	21.96	A	0.9794
745.9	13.41	26.92	A	0.9794
737.9	13.55	56.25	A	0.9794
735	13.6	18.95	A	0.9794
730.4	13.69	41.52	A	0.9794
727.6	13.74	33.77	A	0.9794
723.5	13.82	1.526	A	0.9794
722.1	13.85	10.26	A	0.9794
721.1	13.87	15.53	A	0.9794
718.5	13.92	1.281	A	0.9794
715.6	13.97	11.12	A	0.9794
705.7	14.17	9.423	A	0.9794
699.9	14.29	17.51	A	0.9794
691.7	14.46	18.05	A	0.9794
690.6	14.48	11.45	A	0.9794
679.8	14.71	25.92	A	0.9794
676.4	14.78	8.472	A	0.9794
669	14.95	65.52	A	0.9794
658.4	15.19	12.25	A	0.9794
650.8	15.37	2.087	A	0.9794
637.4	15.69	6.856	A	0.9794
635.6	15.73	3.848	A	0.9794
626.6	15.96	1.972	A	0.9794
624.3	16.02	52.87	A	0.9794
618.3	16.17	55.25	A	0.9794
614.6	16.27	6.992	A	0.9794
611.9	16.34	160.4	A	0.9794
608.3	16.44	60.94	A	0.9794
605.3	16.52	16.55	A	0.9794
595.6	16.79	58.8	A	0.9794
589.5	16.96	0.4589	A	0.9794
585.4	17.08	2.032	A	0.9794
577	17.33	7.463	A	0.9794
562	17.79	81.04	A	0.9794
553.3	18.07	0.8411	A	0.9794
550	18.18	11.78	A	0.9794
545.3	18.34	2.795	A	0.9794
537	18.62	0.4641	A	0.9794
534.8	18.7	1.502	A	0.9794
527.1	18.97	0.8165	A	0.9794
521.3	19.18	0.0685	A	0.9794
516.1	19.38	5.301	A	0.9794
505.7	19.77	47.47	A	0.9794
491.8	20.33	85.61	A	0.9794
487.9	20.5	4.033	A	0.9794
475.3	21.04	5.557	A	0.9794
473.5	21.12	1.923	A	0.9794
466.7	21.43	0.4459	A	0.9794
464.7	21.52	24.27	A	0.9794
462.6	21.62	5.669	A	0.9794
456	21.93	221.1	A	0.9794
443	22.58	7.236	A	0.9794
440.3	22.71	1.456	A	0.9794
432.3	23.13	150.9	A	0.9794
416.1	24.03	34.98	A	0.9794
415	24.09	167.1	A	0.9794
405	24.69	53.43	A	0.9794
400.1	25	7.662	A	0.9794
372.9	26.82	0.562	A	0.9794
370.1	27.02	5.859	A	0.9794
342.8	29.17	4.245	A	0.9794
331.6	30.16	9.713	A	0.9794
329.4	30.36	1.312	A	0.9794
317	31.55	14.37	A	0.9794
309.5	32.31	0.1437	A	0.9794
307.8	32.49	0.2574	A	0.9794
305.8	32.7	3.428	A	0.9794
301.1	33.22	56.7	A	0.9794
295.8	33.8	241.9	A	0.9794
290.5	34.43	0.8324	A	0.9794
287.7	34.76	61.13	A	0.9794
267.7	37.36	0.5317	A	0.9794
251.2	39.81	55.19	A	0.9794
227.6	43.93	6.426	A	0.9794
206.7	48.37	22.74	A	0.9794
198.4	50.41	0.7193	A	0.9794
181.6	55.07	0.3609	A	0.9794
169.2	59.11	7.379	A	0.9794
144.2	69.34	10.75	A	0.9794
137.5	72.75	0.4608	A	0.9794
132.3	75.61	2.368	A	0.9794
123.5	80.96	1.774	A	0.9794
120.1	83.24	1	A	0.9794
113.2	88.31	0.7301	A	0.9794
109.4	91.39	0.0625	A	0.9794
105.2	95.03	0.8865	A	0.9794
88.86	112.5	0.4271	A	0.9794
71.58	139.7	0.1721	A	0.9794
65.6	152.4	0.0362	A	0.9794
49.68	201.3	0.2398	A	0.9794
41.15	243	0.0172	A	0.9794
22.19	450.6	0.1079	A	0.9794
19.79	505.4	0.0107	A	0.9794
12.61	793.1	0.1905	A	0.9794
7.653	1307	0.1067	A	0.9794
6.451	1550	0.2718	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