NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3151	3.173	17.05	A	0.9597
3150	3.175	6.622	A	0.9597
3143	3.182	26.73	A	0.9597
3129	3.196	1.92	A	0.9597
3124	3.201	9.919	A	0.9597
3124	3.201	61.39	A	0.9597
3119	3.206	34.77	A	0.9597
3118	3.207	75.47	A	0.9597
3107	3.219	0.5516	A	0.9597
3105	3.221	1.119	A	0.9597
3105	3.221	0.3182	A	0.9597
3103	3.223	12.04	A	0.9597
3101	3.225	11.33	A	0.9597
3100	3.226	1.992	A	0.9597
3100	3.226	18.06	A	0.9597
3099	3.227	3.628	A	0.9597
3097	3.229	16.75	A	0.9597
3092	3.235	6.393	A	0.9597
3086	3.241	22.72	A	0.9597
3084	3.243	33.51	A	0.9597
3080	3.246	12.35	A	0.9597
3080	3.246	19.91	A	0.9597
3080	3.247	22.38	A	0.9597
3078	3.249	7.245	A	0.9597
3078	3.249	2.202	A	0.9597
3073	3.254	0.1673	A	0.9597
3071	3.256	0.2177	A	0.9597
3068	3.259	0.2107	A	0.9597
1615	6.193	1.872	A	0.9691
1609	6.214	44.69	A	0.9691
1605	6.229	28.94	A	0.9691
1601	6.247	41.5	A	0.9691
1596	6.267	421.9	A	0.9691
1591	6.285	53.9	A	0.9691
1589	6.291	30.41	A	0.9691
1585	6.309	148.9	A	0.9691
1582	6.321	259.4	A	0.9691
1579	6.333	699.2	A	0.9691
1577	6.343	200.7	A	0.9691
1573	6.357	1741	A	0.9691
1568	6.377	84.88	A	0.9691
1567	6.384	232.4	A	0.9691
1558	6.417	133.4	A	0.9691
1546	6.468	85.67	A	0.9691
1532	6.527	143.7	A	0.9691
1515	6.601	25.23	A	0.9691
1509	6.626	63.12	A	0.9691
1505	6.645	7.138	A	0.9691
1496	6.686	43.57	A	0.9691
1494	6.692	9.348	A	0.9691
1492	6.701	70.35	A	0.9691
1479	6.761	73.65	A	0.9691
1474	6.784	49.54	A	0.9691
1472	6.794	14.16	A	0.9691
1469	6.81	16.54	A	0.9691
1459	6.852	8.063	A	0.9691
1455	6.875	11.4	A	0.9691
1450	6.898	27.64	A	0.9691
1445	6.923	293.9	A	0.9691
1439	6.951	118.1	A	0.9691
1437	6.96	52.36	A	0.9691
1427	7.009	15.96	A	0.9691
1415	7.069	16.19	A	0.9691
1409	7.097	18.11	A	0.9691
1398	7.153	56.55	A	0.9691
1387	7.212	66.26	A	0.9691
1382	7.237	4.234	A	0.9691
1369	7.303	200.9	A	0.9691
1360	7.351	21.39	A	0.9691
1359	7.356	6.836	A	0.9691
1358	7.365	271.8	A	0.9691
1346	7.43	3.129	A	0.9691
1344	7.443	37.09	A	0.9691
1337	7.478	17.52	A	0.9691
1336	7.487	42.49	A	0.9691
1331	7.511	1.372	A	0.9691
1329	7.524	182.6	A	0.9691
1326	7.542	102	A	0.9691
1323	7.56	58.45	A	0.9691
1319	7.579	7.463	A	0.9691
1318	7.584	88.15	A	0.9691
1311	7.627	66.16	A	0.9691
1304	7.666	94.62	A	0.9691
1299	7.696	530.1	A	0.9691
1295	7.724	38.28	A	0.9691
1290	7.75	46.63	A	0.9691
1277	7.833	451.3	A	0.9691
1266	7.896	571.7	A	0.9691
1262	7.922	1400	A	0.9691
1257	7.957	20.98	A	0.9691
1248	8.011	179.6	A	0.9691
1244	8.038	13.41	A	0.9691
1241	8.061	155.6	A	0.9691
1240	8.067	52.72	A	0.9691
1226	8.157	38.27	A	0.9691
1216	8.225	9.36	A	0.9691
1215	8.228	69.22	A	0.9691
1209	8.273	56.72	A	0.9691
1205	8.297	104.9	A	0.9691
1194	8.374	18.45	A	0.9691
1182	8.459	98.45	A	0.9691
1178	8.487	16.93	A	0.9691
1175	8.512	23.18	A	0.9691
1170	8.548	6.642	A	0.9691
1169	8.558	16.84	A	0.9691
1152	8.684	11.28	A	0.9691
1135	8.808	4.314	A	0.9691
1131	8.84	31.2	A	0.9691
1121	8.921	21.01	A	0.9691
1113	8.988	65.71	A	0.9691
1110	9.009	23.82	A	0.9691
1107	9.033	7.502	A	0.9691
1103	9.066	119.6	A	0.9691
1098	9.104	16.33	A	0.9691
1093	9.146	4.509	A	0.9691
1079	9.264	17.81	A	0.9794
1074	9.314	3.051	A	0.9794
1071	9.338	23.67	A	0.9794
1065	9.394	7.925	A	0.9794
1059	9.443	23.27	A	0.9794
1038	9.634	37.01	A	0.9794
1032	9.687	31.46	A	0.9794
1003	9.972	9.697	A	0.9794
1002	9.979	10.6	A	0.9794
997	10.03	61.56	A	0.9794
988.6	10.12	14.22	A	0.9794
975.8	10.25	0.0684	A	0.9794
974.1	10.27	0.0541	A	0.9794
966.7	10.34	0.0206	A	0.9794
963.9	10.37	0.1372	A	0.9794
963.1	10.38	0.0596	A	0.9794
955.1	10.47	0.0463	A	0.9794
954.2	10.48	0.0081	A	0.9794
930.5	10.75	1.686	A	0.9794
929.8	10.75	1.462	A	0.9794
928.7	10.77	39.11	A	0.9794
918.4	10.89	0.0477	A	0.9794
901.8	11.09	1.297	A	0.9794
896.7	11.15	0.3761	A	0.9794
895.6	11.17	0.5557	A	0.9794
889	11.25	21.79	A	0.9794
881.8	11.34	0.2431	A	0.9794
879.9	11.36	0.2994	A	0.9794
866.5	11.54	0.3557	A	0.9794
858	11.66	5.811	A	0.9794
856.7	11.67	0.0137	A	0.9794
854.8	11.7	0.5483	A	0.9794
848.2	11.79	3.016	A	0.9794
847.3	11.8	23.25	A	0.9794
837.8	11.94	24.18	A	0.9794
826	12.11	18.56	A	0.9794
815.9	12.26	1.247	A	0.9794
808.8	12.36	7.485	A	0.9794
805.8	12.41	0.1877	A	0.9794
803.3	12.45	5.956	A	0.9794
788.3	12.69	2.97	A	0.9794
787.1	12.7	47.03	A	0.9794
785.9	12.72	61.16	A	0.9794
784.8	12.74	13.73	A	0.9794
766.7	13.04	28.72	A	0.9794
765.3	13.07	6.5	A	0.9794
762.5	13.12	17.66	A	0.9794
758.8	13.18	39.39	A	0.9794
755.7	13.23	54.81	A	0.9794
745.2	13.42	17.47	A	0.9794
742.2	13.47	19.37	A	0.9794
733.3	13.64	9.444	A	0.9794
731.2	13.68	8.991	A	0.9794
725.8	13.78	2.952	A	0.9794
719.9	13.89	1.817	A	0.9794
717.3	13.94	2.593	A	0.9794
713.9	14.01	22.05	A	0.9794
712.2	14.04	41.35	A	0.9794
708.7	14.11	8.37	A	0.9794
704.8	14.19	47.48	A	0.9794
687.3	14.55	0.5911	A	0.9794
685.3	14.59	2.265	A	0.9794
683.6	14.63	2.986	A	0.9794
679.2	14.72	0.6985	A	0.9794
673.4	14.85	0.696	A	0.9794
671.5	14.89	0.9333	A	0.9794
661	15.13	0.0727	A	0.9794
654.6	15.28	1.046	A	0.9794
638.3	15.67	18.34	A	0.9794
629.2	15.89	31.64	A	0.9794
624.7	16.01	6.682	A	0.9794
621.6	16.09	1.206	A	0.9794
620.6	16.11	0.1747	A	0.9794
617.3	16.2	0.6756	A	0.9794
612.7	16.32	3.268	A	0.9794
608.8	16.43	4.854	A	0.9794
600.9	16.64	2.478	A	0.9794
592	16.89	0.6505	A	0.9794
582	17.18	0.8849	A	0.9794
573.4	17.44	13.34	A	0.9794
555.7	18	0.9673	A	0.9794
552.1	18.11	2.002	A	0.9794
551.2	18.14	1.604	A	0.9794
547.1	18.28	0.7818	A	0.9794
537.3	18.61	5.156	A	0.9794
535.9	18.66	0.986	A	0.9794
528.3	18.93	0.699	A	0.9794
527.9	18.94	1.167	A	0.9794
513.1	19.49	2.12	A	0.9794
508.6	19.66	1.099	A	0.9794
501.3	19.95	0.0432	A	0.9794
487.8	20.5	0.5268	A	0.9794
487.4	20.52	0.4797	A	0.9794
472.2	21.18	2.798	A	0.9794
467.7	21.38	2.242	A	0.9794
455.3	21.96	0.072	A	0.9794
442.8	22.58	0.1806	A	0.9794
440.1	22.72	4.438	A	0.9794
436.9	22.89	4.749	A	0.9794
430.1	23.25	2.867	A	0.9794
424.6	23.55	3.058	A	0.9794
414.7	24.11	1.661	A	0.9794
412	24.27	3.713	A	0.9794
403.6	24.77	2.523	A	0.9794
396.9	25.19	0.8414	A	0.9794
388.7	25.73	11.93	A	0.9794
385.3	25.95	11.27	A	0.9794
368.1	27.17	0.2982	A	0.9794
345.9	28.91	0.8739	A	0.9794
331.6	30.16	3.697	A	0.9794
323.4	30.92	1.979	A	0.9794
318.3	31.42	0.456	A	0.9794
307.3	32.54	1.205	A	0.9794
294.9	33.91	0.3872	A	0.9794
291.3	34.33	8.386	A	0.9794
273.5	36.57	0.802	A	0.9794
269.1	37.17	0.4501	A	0.9794
263.7	37.92	0.4078	A	0.9794
258.2	38.73	37.1	A	0.9794
235.9	42.39	5.796	A	0.9794
220	45.45	1.569	A	0.9794
195.2	51.22	0.4551	A	0.9794
189.1	52.88	0.0614	A	0.9794
185.8	53.83	0.8488	A	0.9794
173.3	57.72	0.2855	A	0.9794
147	68.01	1.163	A	0.9794
143.1	69.88	3.039	A	0.9794
132.6	75.42	0.1423	A	0.9794
129.8	77.02	0.044	A	0.9794
123.2	81.19	0.6701	A	0.9794
113.6	88.06	1.27	A	0.9794
111.4	89.75	0.4587	A	0.9794
92.81	107.7	0.2798	A	0.9794
76	131.6	0.3061	A	0.9794
69.31	144.3	0.1816	A	0.9794
55.55	180	0.1416	A	0.9794
54.31	184.1	0.4743	A	0.9794
49.71	201.2	0.6074	A	0.9794
36.03	277.6	0.2148	A	0.9794
17.23	580.2	0.0111	A	0.9794
16.68	599.5	0.0315	A	0.9794
8.546	1170	0.0011	A	0.9794
6.796	1472	0.0209	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