NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3152	3.172	6.914	A	0.9597
3147	3.178	14.81	A	0.9597
3131	3.194	2.999	A	0.9597
3128	3.197	54.26	A	0.9597
3124	3.201	21.48	A	0.9597
3121	3.204	29.89	A	0.9597
3120	3.205	4.503	A	0.9597
3119	3.206	70.9	A	0.9597
3110	3.216	4.06	A	0.9597
3106	3.22	5.848	A	0.9597
3103	3.223	6.572	A	0.9597
3101	3.225	3.068	A	0.9597
3100	3.225	2.017	A	0.9597
3099	3.227	4.161	A	0.9597
3098	3.228	0.0886	A	0.9597
3096	3.23	7.214	A	0.9597
3093	3.233	15.68	A	0.9597
3087	3.24	12.45	A	0.9597
3086	3.24	17.05	A	0.9597
3083	3.243	27.79	A	0.9597
3082	3.245	13.39	A	0.9597
3082	3.245	14.41	A	0.9597
3075	3.252	2.772	A	0.9597
3074	3.253	0.4022	A	0.9597
3071	3.256	0.0094	A	0.9597
3070	3.257	0.2447	A	0.9597
1615	6.191	11.05	A	0.9691
1613	6.199	2.626	A	0.9691
1611	6.207	18.95	A	0.9691
1606	6.226	9.529	A	0.9691
1595	6.268	183.5	A	0.9691
1592	6.281	32.5	A	0.9691
1587	6.303	32.92	A	0.9691
1577	6.343	8.617	A	0.9691
1576	6.347	66.86	A	0.9691
1570	6.37	137.6	A	0.9691
1569	6.373	677.1	A	0.9691
1560	6.409	515.5	A	0.9691
1555	6.429	478	A	0.9691
1541	6.488	11.33	A	0.9691
1537	6.507	57.78	A	0.9691
1531	6.533	93.47	A	0.9691
1519	6.582	1.313	A	0.9691
1508	6.632	44.92	A	0.9691
1497	6.682	28.09	A	0.9691
1495	6.688	14.7	A	0.9691
1491	6.706	3.093	A	0.9691
1480	6.757	38.12	A	0.9691
1470	6.804	4.039	A	0.9691
1466	6.823	16.36	A	0.9691
1460	6.848	63.74	A	0.9691
1456	6.87	45.11	A	0.9691
1452	6.889	117.3	A	0.9691
1449	6.9	27.97	A	0.9691
1443	6.931	39.53	A	0.9691
1435	6.968	74.06	A	0.9691
1425	7.017	5.844	A	0.9691
1420	7.043	48.18	A	0.9691
1411	7.088	28.63	A	0.9691
1392	7.186	11.01	A	0.9691
1383	7.229	152.5	A	0.9691
1371	7.294	23.28	A	0.9691
1368	7.308	16.61	A	0.9691
1365	7.328	237	A	0.9691
1355	7.377	50.98	A	0.9691
1349	7.415	16.66	A	0.9691
1341	7.454	24.43	A	0.9691
1340	7.465	112.7	A	0.9691
1335	7.49	12.3	A	0.9691
1333	7.501	252.2	A	0.9691
1332	7.508	0.908	A	0.9691
1325	7.546	58.25	A	0.9691
1317	7.592	78.31	A	0.9691
1315	7.607	21.78	A	0.9691
1310	7.634	24.39	A	0.9691
1305	7.664	25.37	A	0.9691
1302	7.681	151.9	A	0.9691
1292	7.743	10.34	A	0.9691
1282	7.8	136.1	A	0.9691
1268	7.884	37.9	A	0.9691
1259	7.94	6.097	A	0.9691
1257	7.953	68.48	A	0.9691
1247	8.02	414.6	A	0.9691
1242	8.049	16.87	A	0.9691
1238	8.08	604.3	A	0.9691
1235	8.095	320.8	A	0.9691
1229	8.135	1.115	A	0.9691
1222	8.184	570.9	A	0.9691
1215	8.229	49.4	A	0.9691
1205	8.297	216.8	A	0.9691
1183	8.453	0.4728	A	0.9691
1180	8.472	25.64	A	0.9691
1177	8.499	27.12	A	0.9691
1173	8.528	17.54	A	0.9691
1171	8.542	12.17	A	0.9691
1169	8.552	8.671	A	0.9691
1152	8.682	10.84	A	0.9691
1137	8.796	0.9584	A	0.9691
1133	8.824	2.983	A	0.9691
1130	8.847	103.2	A	0.9691
1112	8.993	29.59	A	0.9691
1108	9.024	2.637	A	0.9691
1088	9.191	33.9	A	0.9691
1078	9.276	3.773	A	0.9691
1076	9.294	81.22	A	0.9794
1072	9.327	12.14	A	0.9794
1065	9.39	4.239	A	0.9794
1062	9.416	8.622	A	0.9794
1056	9.474	8.928	A	0.9794
1042	9.598	29.57	A	0.9794
1035	9.665	45.85	A	0.9794
1001	9.994	13.09	A	0.9794
999.4	10.01	30.16	A	0.9794
995.3	10.05	48.64	A	0.9794
988.8	10.11	12.88	A	0.9794
980.4	10.2	0.0052	A	0.9794
977.4	10.23	0.0153	A	0.9794
974.8	10.26	0.0357	A	0.9794
968.3	10.33	0.0338	A	0.9794
961.3	10.4	0.0079	A	0.9794
944.3	10.59	0.0507	A	0.9794
933.8	10.71	0.5708	A	0.9794
930.1	10.75	0.3636	A	0.9794
929.6	10.76	0.74	A	0.9794
919.9	10.87	0.1965	A	0.9794
917.6	10.9	0.3102	A	0.9794
917.1	10.9	20.09	A	0.9794
901.9	11.09	23.11	A	0.9794
890	11.24	20.06	A	0.9794
888.2	11.26	0.0111	A	0.9794
860.2	11.62	7.131	A	0.9794
855.8	11.68	0.4787	A	0.9794
852.8	11.73	0.1434	A	0.9794
850.3	11.76	0.0441	A	0.9794
843.6	11.85	2.038	A	0.9794
838.9	11.92	68.58	A	0.9794
832.7	12.01	31.22	A	0.9794
815.3	12.27	2.853	A	0.9794
811.6	12.32	3.211	A	0.9794
810.1	12.34	12.72	A	0.9794
804.2	12.44	9.661	A	0.9794
795.8	12.57	29.52	A	0.9794
784.6	12.74	15.36	A	0.9794
775.7	12.89	5.869	A	0.9794
765.5	13.06	2.089	A	0.9794
760.5	13.15	8.445	A	0.9794
758	13.19	61.95	A	0.9794
757.7	13.2	5.544	A	0.9794
756.7	13.22	44.28	A	0.9794
755.1	13.24	61.18	A	0.9794
747	13.39	11.96	A	0.9794
740	13.51	23.41	A	0.9794
734.8	13.61	52.31	A	0.9794
729.7	13.7	39.31	A	0.9794
724.2	13.81	0.4405	A	0.9794
717	13.95	1.029	A	0.9794
713	14.03	15.25	A	0.9794
706.9	14.15	10.11	A	0.9794
705.9	14.17	14.43	A	0.9794
698.4	14.32	0.0299	A	0.9794
685.2	14.59	5.352	A	0.9794
683.5	14.63	0.1387	A	0.9794
669.6	14.93	54.42	A	0.9794
667.2	14.99	2.217	A	0.9794
654.7	15.27	2.056	A	0.9794
649.9	15.39	0.2617	A	0.9794
644.8	15.51	0.5396	A	0.9794
635.6	15.73	20.82	A	0.9794
626.9	15.95	55.18	A	0.9794
622.2	16.07	15.9	A	0.9794
618	16.18	1.99	A	0.9794
614.7	16.27	0.3412	A	0.9794
612.8	16.32	4.909	A	0.9794
602.7	16.59	8.72	A	0.9794
600.9	16.64	0.6083	A	0.9794
593.3	16.85	4.148	A	0.9794
572.4	17.47	0.3629	A	0.9794
563.4	17.75	3.11	A	0.9794
562.9	17.77	16.39	A	0.9794
551.2	18.14	0.5512	A	0.9794
547.9	18.25	0.2209	A	0.9794
538.2	18.58	0.1457	A	0.9794
528.6	18.92	3.063	A	0.9794
527.7	18.95	6.105	A	0.9794
512.5	19.51	1.112	A	0.9794
507.4	19.71	0.0813	A	0.9794
501.4	19.94	1.587	A	0.9794
480.3	20.82	0.2336	A	0.9794
476.3	21	0.1513	A	0.9794
471.6	21.2	0.5642	A	0.9794
455.4	21.96	0.6499	A	0.9794
452.8	22.08	2.716	A	0.9794
446	22.42	1.396	A	0.9794
442.5	22.6	4.508	A	0.9794
440.2	22.71	6.666	A	0.9794
429	23.31	2.122	A	0.9794
424.3	23.57	0.6176	A	0.9794
413.4	24.19	0.1307	A	0.9794
403.6	24.77	0.6424	A	0.9794
402.8	24.83	10.81	A	0.9794
389	25.71	0.376	A	0.9794
368.3	27.15	2.669	A	0.9794
361.6	27.65	0.1412	A	0.9794
334.8	29.87	0.7391	A	0.9794
332.1	30.12	2.344	A	0.9794
303	33	0.8144	A	0.9794
300.1	33.32	0.1704	A	0.9794
292.7	34.16	0.3253	A	0.9794
285.4	35.04	0.3797	A	0.9794
278	35.97	0.5115	A	0.9794
270.1	37.03	9.694	A	0.9794
266.9	37.47	0.7521	A	0.9794
254.6	39.27	0.1104	A	0.9794
234.4	42.66	0.856	A	0.9794
210.1	47.59	0.2258	A	0.9794
184.3	54.25	3.71	A	0.9794
173.4	57.68	0.2609	A	0.9794
159.7	62.63	13.15	A	0.9794
148.8	67.22	3.489	A	0.9794
135.1	74.03	2.407	A	0.9794
134.6	74.29	1.617	A	0.9794
132.6	75.4	0.8777	A	0.9794
111.3	89.89	0.6183	A	0.9794
92.63	108	0.0681	A	0.9794
75.36	132.7	0.4875	A	0.9794
68.86	145.2	0.0087	A	0.9794
66.96	149.3	0.3747	A	0.9794
60.07	166.5	0.1506	A	0.9794
49.81	200.8	0.3532	A	0.9794
37.95	263.5	0.0256	A	0.9794
30.2	331.1	0.2172	A	0.9794
19.31	517.8	0.1074	A	0.9794
9.005	1111	0.0019	A	0.9794
7.194	1390	0.0045	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