NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	8.337	A	0.9597
3125	3.2	18.54	A	0.9597
3115	3.21	10.62	A	0.9597
3101	3.224	153.1	A	0.9597
3099	3.227	148.7	A	0.9597
3098	3.227	9.97	A	0.9597
3097	3.229	147.6	A	0.9597
3096	3.23	1.474	A	0.9597
3091	3.235	5.009	A	0.9597
3091	3.235	24.57	A	0.9597
3091	3.236	10.53	A	0.9597
3088	3.239	3.683	A	0.9597
3081	3.246	2.954	A	0.9597
3079	3.247	2.815	A	0.9597
3078	3.249	1.401	A	0.9597
3078	3.249	5.813	A	0.9597
3070	3.257	2.145	A	0.9597
3065	3.263	24.9	A	0.9597
3064	3.264	8.051	A	0.9597
3063	3.264	46.74	A	0.9597
3061	3.267	57.89	A	0.9597
3057	3.271	85.21	A	0.9597
3056	3.272	77.96	A	0.9597
3047	3.282	0.8387	A	0.9597
3046	3.283	5.117	A	0.9597
3042	3.288	46.16	A	0.9597
3040	3.289	18.6	A	0.9597
3040	3.289	29.02	A	0.9597
1612	6.203	2.821	A	0.9691
1610	6.212	9.195	A	0.9691
1607	6.222	4.699	A	0.9691
1605	6.231	11.77	A	0.9691
1597	6.262	269.5	A	0.9691
1594	6.274	157	A	0.9691
1584	6.314	211.4	A	0.9691
1580	6.328	269.7	A	0.9691
1575	6.351	8.506	A	0.9691
1570	6.368	51.1	A	0.9691
1567	6.382	54.02	A	0.9691
1562	6.403	182	A	0.9691
1557	6.422	560.5	A	0.9691
1549	6.457	434	A	0.9691
1537	6.506	90.08	A	0.9691
1534	6.521	13.51	A	0.9691
1527	6.548	212.6	A	0.9691
1522	6.569	77.1	A	0.9691
1514	6.604	56.83	A	0.9691
1499	6.672	12.37	A	0.9691
1494	6.694	39.84	A	0.9691
1490	6.709	58.85	A	0.9691
1485	6.735	347.8	A	0.9691
1483	6.743	45.38	A	0.9691
1472	6.794	200.9	A	0.9691
1468	6.813	51.27	A	0.9691
1459	6.854	25.23	A	0.9691
1454	6.875	15.55	A	0.9691
1450	6.898	213.5	A	0.9691
1446	6.917	27.88	A	0.9691
1440	6.946	171.9	A	0.9691
1435	6.966	74.02	A	0.9691
1429	7	560.4	A	0.9691
1422	7.033	16.84	A	0.9691
1414	7.074	6.665	A	0.9691
1400	7.142	7.25	A	0.9691
1385	7.22	51.03	A	0.9691
1373	7.285	30.21	A	0.9691
1369	7.304	33.09	A	0.9691
1363	7.334	30.75	A	0.9691
1359	7.361	86.24	A	0.9691
1356	7.374	16.43	A	0.9691
1346	7.429	62.94	A	0.9691
1342	7.453	238.8	A	0.9691
1338	7.473	107.1	A	0.9691
1333	7.503	43.51	A	0.9691
1330	7.52	387.5	A	0.9691
1328	7.528	53.22	A	0.9691
1322	7.562	38.06	A	0.9691
1316	7.6	30.88	A	0.9691
1314	7.613	168.6	A	0.9691
1311	7.63	247.8	A	0.9691
1305	7.661	182.7	A	0.9691
1301	7.689	292.4	A	0.9691
1298	7.703	184.8	A	0.9691
1294	7.726	66.75	A	0.9691
1288	7.766	177.6	A	0.9691
1283	7.796	20.91	A	0.9691
1277	7.833	186.7	A	0.9691
1263	7.919	66.92	A	0.9691
1254	7.975	24.06	A	0.9691
1249	8.004	223.8	A	0.9691
1245	8.033	231.3	A	0.9691
1239	8.071	15.05	A	0.9691
1237	8.082	134.7	A	0.9691
1230	8.132	529.2	A	0.9691
1225	8.163	140.5	A	0.9691
1223	8.179	296.8	A	0.9691
1212	8.248	648.2	A	0.9691
1202	8.321	25.97	A	0.9691
1186	8.432	158.2	A	0.9691
1179	8.48	1641	A	0.9691
1171	8.542	750.9	A	0.9691
1167	8.571	12.97	A	0.9691
1163	8.598	11.58	A	0.9691
1161	8.61	38.92	A	0.9691
1159	8.63	344	A	0.9691
1150	8.694	395.7	A	0.9691
1139	8.783	22.29	A	0.9691
1131	8.839	16.03	A	0.9691
1126	8.881	40.68	A	0.9691
1122	8.913	12.2	A	0.9691
1106	9.042	22.68	A	0.9691
1103	9.068	9.67	A	0.9691
1095	9.136	12.74	A	0.9691
1084	9.222	7.107	A	0.9794
1071	9.336	94.4	A	0.9794
1068	9.364	34.09	A	0.9794
1065	9.394	0.8004	A	0.9794
1059	9.439	13.09	A	0.9794
1055	9.475	68.26	A	0.9794
1046	9.561	130.6	A	0.9794
1039	9.625	18.22	A	0.9794
1033	9.683	3.208	A	0.9794
997.8	10.02	15.75	A	0.9794
996.5	10.03	6.924	A	0.9794
993.7	10.06	64.27	A	0.9794
987.9	10.12	2.133	A	0.9794
942.2	10.61	0.0318	A	0.9794
937.9	10.66	0.0169	A	0.9794
932.3	10.73	0.0007	A	0.9794
930.7	10.75	0.0089	A	0.9794
928	10.78	18.01	A	0.9794
914.6	10.93	0.6899	A	0.9794
909.8	10.99	2.043	A	0.9794
907.1	11.02	73.53	A	0.9794
904.2	11.06	0.2426	A	0.9794
901.2	11.1	22.73	A	0.9794
897.1	11.15	0.047	A	0.9794
891.2	11.22	0.0816	A	0.9794
885.9	11.29	0.4108	A	0.9794
871.6	11.47	2.714	A	0.9794
865.9	11.55	4.124	A	0.9794
859.2	11.64	1.282	A	0.9794
844.1	11.85	3.633	A	0.9794
842.4	11.87	1.654	A	0.9794
833.5	12	2.833	A	0.9794
829.3	12.06	3.997	A	0.9794
827.6	12.08	1.243	A	0.9794
821.7	12.17	21.95	A	0.9794
815.6	12.26	0.8807	A	0.9794
809.9	12.35	20.38	A	0.9794
794.2	12.59	23.42	A	0.9794
788.9	12.68	0.646	A	0.9794
785.3	12.73	3.068	A	0.9794
779.6	12.83	18.39	A	0.9794
776.3	12.88	0.0342	A	0.9794
773.9	12.92	8.303	A	0.9794
770.2	12.98	20.14	A	0.9794
766.7	13.04	8.204	A	0.9794
765.7	13.06	20.92	A	0.9794
762.4	13.12	0.3729	A	0.9794
750.7	13.32	2.305	A	0.9794
746.9	13.39	116.3	A	0.9794
746.2	13.4	1.986	A	0.9794
745	13.42	3.426	A	0.9794
744.5	13.43	8.573	A	0.9794
738.8	13.54	31.31	A	0.9794
735.5	13.6	1.543	A	0.9794
731.4	13.67	8.037	A	0.9794
724	13.81	1.068	A	0.9794
722.4	13.84	12.06	A	0.9794
710.5	14.07	0.976	A	0.9794
709.7	14.09	16	A	0.9794
707.6	14.13	14.85	A	0.9794
703.9	14.21	1.142	A	0.9794
699.6	14.29	18.83	A	0.9794
698.1	14.32	1.376	A	0.9794
688.1	14.53	3.306	A	0.9794
676.5	14.78	0.1771	A	0.9794
674.5	14.83	1.312	A	0.9794
658.2	15.19	4.878	A	0.9794
657.7	15.2	7.968	A	0.9794
653.2	15.31	3.925	A	0.9794
646.6	15.47	3.184	A	0.9794
636.1	15.72	2.305	A	0.9794
635.8	15.73	0.7456	A	0.9794
624.9	16	0.9602	A	0.9794
619.1	16.15	5.773	A	0.9794
618	16.18	1.04	A	0.9794
611.8	16.34	4.393	A	0.9794
605.6	16.51	0.8727	A	0.9794
602.4	16.6	1.246	A	0.9794
599.7	16.67	16	A	0.9794
587.8	17.01	1.397	A	0.9794
584.3	17.11	0.2698	A	0.9794
577.2	17.33	2.504	A	0.9794
568.3	17.6	0.3205	A	0.9794
559.3	17.88	3.552	A	0.9794
556.9	17.96	0.14	A	0.9794
552.4	18.1	0.1464	A	0.9794
550.7	18.16	0.6741	A	0.9794
538.3	18.58	1.589	A	0.9794
527.1	18.97	0.3761	A	0.9794
515.7	19.39	1.382	A	0.9794
509.6	19.62	0.3749	A	0.9794
502.6	19.9	27.38	A	0.9794
500.9	19.96	9.77	A	0.9794
488.2	20.48	1.142	A	0.9794
484.4	20.64	2.691	A	0.9794
473.3	21.13	0.0791	A	0.9794
460.1	21.73	1.106	A	0.9794
454.6	22	3.214	A	0.9794
450	22.22	1.74	A	0.9794
442.1	22.62	1.069	A	0.9794
433.8	23.05	9.514	A	0.9794
431.7	23.16	31.34	A	0.9794
423.7	23.6	7.982	A	0.9794
418.3	23.91	2.42	A	0.9794
415.7	24.06	7.106	A	0.9794
408.7	24.47	26.33	A	0.9794
403	24.81	7.68	A	0.9794
390.3	25.62	7.006	A	0.9794
389.3	25.69	0.8799	A	0.9794
370.4	27	0.4016	A	0.9794
355.8	28.11	19.54	A	0.9794
344.8	29	0.1672	A	0.9794
318.4	31.41	0.1191	A	0.9794
306.1	32.67	0.501	A	0.9794
301.2	33.2	0.2461	A	0.9794
295.7	33.82	0.0186	A	0.9794
293.8	34.04	2.938	A	0.9794
286.5	34.9	0.1477	A	0.9794
276.4	36.19	3.382	A	0.9794
272.3	36.72	0.365	A	0.9794
267.5	37.38	0.0297	A	0.9794
226.6	44.13	0.6078	A	0.9794
224.4	44.56	0.9264	A	0.9794
219.3	45.6	0.4091	A	0.9794
186.1	53.72	0.7791	A	0.9794
165.7	60.34	0.1921	A	0.9794
161	62.1	0.2552	A	0.9794
159	62.87	1.212	A	0.9794
145.2	68.87	1.128	A	0.9794
133.4	74.94	0.0979	A	0.9794
123.2	81.18	1.128	A	0.9794
117.6	85.01	0.191	A	0.9794
117.3	85.23	0.3454	A	0.9794
88.4	113.1	0.1167	A	0.9794
75.2	133	0.034	A	0.9794
71.48	139.9	0.0302	A	0.9794
70.36	142.1	0.0655	A	0.9794
57.68	173.4	0.3983	A	0.9794
51.56	193.9	0.2417	A	0.9794
43.09	232.1	0.0008	A	0.9794
38.13	262.3	0.0016	A	0.9794
20.92	478.1	0.0224	A	0.9794
17.8	561.8	0.0015	A	0.9794
8.924	1121	0.0169	A	0.9794
8.415	1188	0.0062	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