NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3151	3.174	5.252	A	0.9597
3144	3.181	14.21	A	0.9597
3131	3.194	18.71	A	0.9597
3127	3.198	97.82	A	0.9597
3124	3.201	21.45	A	0.9597
3121	3.204	36.92	A	0.9597
3119	3.207	1.767	A	0.9597
3118	3.207	117.1	A	0.9597
3117	3.208	26.23	A	0.9597
3109	3.217	2.695	A	0.9597
3105	3.221	8.954	A	0.9597
3102	3.224	5.031	A	0.9597
3101	3.225	7.067	A	0.9597
3099	3.227	2.877	A	0.9597
3099	3.227	4.172	A	0.9597
3098	3.227	15.44	A	0.9597
3097	3.229	1.014	A	0.9597
3096	3.23	9.06	A	0.9597
3094	3.232	11.28	A	0.9597
3086	3.24	15.86	A	0.9597
3085	3.241	18.26	A	0.9597
3082	3.244	46.03	A	0.9597
3081	3.246	23.19	A	0.9597
3076	3.251	12.64	A	0.9597
3074	3.253	3.439	A	0.9597
3074	3.253	12.61	A	0.9597
3073	3.254	0.0819	A	0.9597
3070	3.258	0.235	A	0.9597
1613	6.199	7.284	A	0.9691
1613	6.2	0.1135	A	0.9691
1612	6.204	6.522	A	0.9691
1601	6.244	111	A	0.9691
1597	6.261	76.36	A	0.9691
1590	6.289	51.87	A	0.9691
1587	6.3	16	A	0.9691
1583	6.318	591.3	A	0.9691
1579	6.332	452.6	A	0.9691
1576	6.346	59.03	A	0.9691
1572	6.36	553.2	A	0.9691
1572	6.361	27.31	A	0.9691
1567	6.38	1683	A	0.9691
1556	6.426	359.8	A	0.9691
1551	6.449	2.764	A	0.9691
1545	6.474	1.758	A	0.9691
1537	6.508	149.7	A	0.9691
1532	6.529	66.69	A	0.9691
1517	6.594	115	A	0.9691
1506	6.639	53.26	A	0.9691
1495	6.689	174.7	A	0.9691
1492	6.704	7.08	A	0.9691
1490	6.71	65.19	A	0.9691
1483	6.743	602	A	0.9691
1479	6.761	29.54	A	0.9691
1471	6.799	291.3	A	0.9691
1466	6.821	104.2	A	0.9691
1464	6.829	737.5	A	0.9691
1459	6.856	89.73	A	0.9691
1454	6.876	201.6	A	0.9691
1445	6.919	9.401	A	0.9691
1438	6.953	58.73	A	0.9691
1431	6.99	10.7	A	0.9691
1425	7.017	16.53	A	0.9691
1416	7.064	17.03	A	0.9691
1407	7.107	5.388	A	0.9691
1390	7.194	5.591	A	0.9691
1389	7.199	16.12	A	0.9691
1383	7.229	163.1	A	0.9691
1371	7.293	19.05	A	0.9691
1367	7.313	10.35	A	0.9691
1363	7.339	134.8	A	0.9691
1354	7.384	4.885	A	0.9691
1348	7.418	1.438	A	0.9691
1346	7.43	11.39	A	0.9691
1341	7.456	29	A	0.9691
1339	7.469	26.19	A	0.9691
1335	7.491	119.3	A	0.9691
1333	7.504	340.3	A	0.9691
1328	7.529	7.879	A	0.9691
1324	7.554	75.72	A	0.9691
1318	7.589	116.9	A	0.9691
1314	7.61	74.38	A	0.9691
1311	7.625	191.4	A	0.9691
1301	7.686	15.1	A	0.9691
1298	7.703	81.53	A	0.9691
1295	7.72	145.1	A	0.9691
1283	7.796	30.5	A	0.9691
1275	7.842	45.46	A	0.9691
1268	7.886	188.7	A	0.9691
1263	7.916	123.4	A	0.9691
1260	7.934	9.186	A	0.9691
1253	7.979	2.449	A	0.9691
1250	7.998	7.979	A	0.9691
1241	8.06	1108	A	0.9691
1240	8.062	146.3	A	0.9691
1236	8.093	84.13	A	0.9691
1232	8.116	358.8	A	0.9691
1223	8.175	1454	A	0.9691
1213	8.245	1379	A	0.9691
1198	8.348	112.5	A	0.9691
1196	8.364	361.8	A	0.9691
1183	8.454	0.5724	A	0.9691
1177	8.495	21.21	A	0.9691
1174	8.516	6.003	A	0.9691
1173	8.526	31.3	A	0.9691
1170	8.549	48.94	A	0.9691
1153	8.671	47	A	0.9691
1147	8.718	2.266	A	0.9691
1136	8.799	10	A	0.9691
1130	8.847	395.5	A	0.9691
1120	8.931	11.71	A	0.9691
1113	8.983	24.28	A	0.9691
1106	9.044	278.6	A	0.9691
1094	9.143	15.52	A	0.9691
1089	9.18	31.36	A	0.9691
1083	9.23	13.45	A	0.9794
1078	9.276	20.46	A	0.9691
1073	9.323	63.02	A	0.9794
1066	9.379	64.88	A	0.9794
1062	9.414	74.44	A	0.9794
1055	9.474	81.77	A	0.9794
1042	9.597	18.95	A	0.9794
1027	9.735	234.7	A	0.9794
1002	9.984	8.525	A	0.9794
1001	9.993	2.221	A	0.9794
992.9	10.07	37.34	A	0.9794
989.8	10.1	2.669	A	0.9794
979.2	10.21	0.012	A	0.9794
975.9	10.25	0.0217	A	0.9794
972.7	10.28	0.0496	A	0.9794
960.2	10.41	0.0181	A	0.9794
954.5	10.48	0.2595	A	0.9794
952	10.5	0.0973	A	0.9794
943.2	10.6	0.0829	A	0.9794
940.4	10.63	8.662	A	0.9794
932.2	10.73	0.1394	A	0.9794
928.1	10.77	0.3518	A	0.9794
926	10.8	0.1863	A	0.9794
917.5	10.9	0.6519	A	0.9794
905	11.05	30.29	A	0.9794
891.6	11.22	92.62	A	0.9794
886.9	11.28	0.2266	A	0.9794
885.9	11.29	0.1271	A	0.9794
883.4	11.32	0.6782	A	0.9794
857.6	11.66	6.863	A	0.9794
855.6	11.69	3.404	A	0.9794
850.8	11.75	83.85	A	0.9794
850.4	11.76	3.632	A	0.9794
846.7	11.81	3.157	A	0.9794
846	11.82	26.53	A	0.9794
827.6	12.08	0.3527	A	0.9794
819.1	12.21	11.51	A	0.9794
815.1	12.27	1.38	A	0.9794
812.5	12.31	3.738	A	0.9794
805.5	12.41	21.94	A	0.9794
803.5	12.45	0.449	A	0.9794
797.3	12.54	31.57	A	0.9794
793.7	12.6	18.73	A	0.9794
792.2	12.62	21.25	A	0.9794
780.2	12.82	3.287	A	0.9794
770.6	12.98	100.8	A	0.9794
758.2	13.19	53.4	A	0.9794
757.8	13.2	19.06	A	0.9794
756.3	13.22	41.65	A	0.9794
755.4	13.24	80.77	A	0.9794
750.5	13.32	0.7154	A	0.9794
747.4	13.38	6.767	A	0.9794
744.7	13.43	0.2233	A	0.9794
740.6	13.5	28.55	A	0.9794
732.3	13.65	8.65	A	0.9794
728.5	13.73	129	A	0.9794
727.2	13.75	19.37	A	0.9794
719	13.91	1.081	A	0.9794
708.7	14.11	0.1591	A	0.9794
705	14.18	0.1274	A	0.9794
700.3	14.28	2.083	A	0.9794
696.5	14.36	4.555	A	0.9794
689.7	14.5	93.9	A	0.9794
673.6	14.85	1.219	A	0.9794
670	14.93	41.89	A	0.9794
659.6	15.16	11.01	A	0.9794
654	15.29	0.5222	A	0.9794
652	15.34	13.54	A	0.9794
648.8	15.41	4.411	A	0.9794
646.8	15.46	26.4	A	0.9794
628.1	15.92	92	A	0.9794
623.7	16.03	35.03	A	0.9794
616	16.23	0.1195	A	0.9794
613.5	16.3	0.8284	A	0.9794
612.8	16.32	19.97	A	0.9794
610.3	16.39	1.796	A	0.9794
605.9	16.5	7.277	A	0.9794
596.6	16.76	1.853	A	0.9794
594.5	16.82	0.9327	A	0.9794
585.5	17.08	1.057	A	0.9794
576.2	17.35	15.47	A	0.9794
569.6	17.56	1.311	A	0.9794
563.7	17.74	8.582	A	0.9794
561.7	17.8	2.165	A	0.9794
541.5	18.47	0.2426	A	0.9794
535.3	18.68	6.405	A	0.9794
532.3	18.79	2.031	A	0.9794
520.2	19.22	3.361	A	0.9794
512.3	19.52	2.137	A	0.9794
508.2	19.68	0.0595	A	0.9794
503.1	19.88	0.522	A	0.9794
501.4	19.94	0.8309	A	0.9794
483.8	20.67	0.2393	A	0.9794
474.1	21.09	0.6839	A	0.9794
471.4	21.21	26.28	A	0.9794
466.2	21.45	0.0552	A	0.9794
459.8	21.75	0.1396	A	0.9794
456.5	21.9	1.121	A	0.9794
451.2	22.16	8.6	A	0.9794
443.9	22.53	2.343	A	0.9794
440.1	22.72	2.252	A	0.9794
426.9	23.43	0.6348	A	0.9794
418.9	23.87	0.8633	A	0.9794
417.9	23.93	1.146	A	0.9794
396.9	25.19	19.07	A	0.9794
394.8	25.33	4.347	A	0.9794
384.7	25.99	14.08	A	0.9794
368.6	27.13	0.7383	A	0.9794
362.5	27.58	2.067	A	0.9794
339.8	29.43	2.603	A	0.9794
337	29.68	0.8746	A	0.9794
334.7	29.87	2.426	A	0.9794
323.2	30.94	0.037	A	0.9794
307.2	32.55	0.2848	A	0.9794
299.8	33.36	0.0688	A	0.9794
295.4	33.85	0.4923	A	0.9794
289.7	34.52	0.4834	A	0.9794
273.4	36.57	32.6	A	0.9794
266	37.6	0.0517	A	0.9794
259.8	38.49	2.589	A	0.9794
253.6	39.43	1.048	A	0.9794
231	43.28	19.27	A	0.9794
208.5	47.96	0.2409	A	0.9794
185.2	53.99	0.6847	A	0.9794
176.8	56.58	0.4462	A	0.9794
167	59.88	0.3283	A	0.9794
148	67.58	6.442	A	0.9794
145.7	68.65	17.71	A	0.9794
134.8	74.19	1.862	A	0.9794
125	79.97	2.326	A	0.9794
123.1	81.22	6.109	A	0.9794
113.1	88.4	0.0927	A	0.9794
110.4	90.61	1.473	A	0.9794
88.03	113.6	0.3515	A	0.9794
74.83	133.6	0.3226	A	0.9794
69.57	143.7	0.0112	A	0.9794
64.55	154.9	0.1347	A	0.9794
51.3	194.9	0.2254	A	0.9794
45.5	219.8	0.1641	A	0.9794
30.34	329.6	0.2371	A	0.9794
25.22	396.6	0.035	A	0.9794
13.26	754.3	0.066	A	0.9794
8.816	1134	0.0096	A	0.9794
7.734	1293	0.016	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