NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	13.58	A	0.9597
3116	3.209	50.56	A	0.9597
3115	3.21	65.56	A	0.9597
3113	3.213	39.34	A	0.9597
3112	3.213	7.67	A	0.9597
3110	3.216	31.51	A	0.9597
3108	3.217	10.23	A	0.9597
3099	3.227	7.606	A	0.9597
3096	3.23	2.905	A	0.9597
3095	3.231	0.2067	A	0.9597
3094	3.233	12.06	A	0.9597
3092	3.234	2.391	A	0.9597
3091	3.236	2.192	A	0.9597
3089	3.237	3.318	A	0.9597
3084	3.242	1.59	A	0.9597
3073	3.254	39.27	A	0.9597
3065	3.263	29.94	A	0.9597
3064	3.263	52.92	A	0.9597
3063	3.264	13.22	A	0.9597
3063	3.265	17.33	A	0.9597
3063	3.265	0.6769	A	0.9597
3059	3.269	0.5917	A	0.9597
1615	6.192	0.8708	A	0.9691
1609	6.215	0.3443	A	0.9691
1607	6.224	4.067	A	0.9691
1602	6.243	8.46	A	0.9691
1601	6.245	1.234	A	0.9691
1601	6.246	2.703	A	0.9691
1600	6.251	9.743	A	0.9691
1597	6.261	13.14	A	0.9691
1594	6.274	5.271	A	0.9691
1593	6.278	10.2	A	0.9691
1588	6.295	4.932	A	0.9691
1586	6.305	3.531	A	0.9691
1580	6.329	0.8372	A	0.9691
1565	6.39	0.7923	A	0.9691
1548	6.458	2.411	A	0.9691
1542	6.484	4.728	A	0.9691
1528	6.543	4.08	A	0.9691
1523	6.565	2.17	A	0.9691
1501	6.661	0.8449	A	0.9691
1496	6.682	0.7177	A	0.9691
1491	6.707	5.468	A	0.9691
1481	6.754	7.452	A	0.9691
1477	6.77	1.969	A	0.9691
1471	6.797	10.9	A	0.9691
1463	6.837	3.411	A	0.9691
1455	6.871	2.805	A	0.9691
1450	6.898	4.604	A	0.9691
1445	6.922	3.151	A	0.9691
1430	6.995	9.853	A	0.9691
1414	7.072	0.5181	A	0.9691
1405	7.115	1.438	A	0.9691
1397	7.157	9.303	A	0.9691
1393	7.178	4.167	A	0.9691
1384	7.223	13	A	0.9691
1378	7.259	37.7	A	0.9691
1375	7.273	14.96	A	0.9691
1369	7.303	1.265	A	0.9691
1363	7.339	12.46	A	0.9691
1351	7.401	3.43	A	0.9691
1347	7.424	9.594	A	0.9691
1339	7.468	0.7986	A	0.9691
1338	7.473	0.5354	A	0.9691
1337	7.482	0.0567	A	0.9691
1333	7.503	2.725	A	0.9691
1326	7.539	1.115	A	0.9691
1323	7.557	10.91	A	0.9691
1320	7.576	3.343	A	0.9691
1312	7.619	7.465	A	0.9691
1307	7.654	0.9537	A	0.9691
1301	7.686	0.4344	A	0.9691
1294	7.73	0.4821	A	0.9691
1288	7.766	4.363	A	0.9691
1275	7.845	2.142	A	0.9691
1267	7.895	1.788	A	0.9691
1262	7.926	0.9805	A	0.9691
1251	7.991	2.097	A	0.9691
1246	8.023	2.353	A	0.9691
1242	8.053	1.084	A	0.9691
1230	8.127	2.12	A	0.9691
1226	8.155	0.9184	A	0.9691
1218	8.212	2.954	A	0.9691
1213	8.247	0.5361	A	0.9691
1209	8.268	0.1321	A	0.9691
1205	8.297	0.0248	A	0.9691
1188	8.418	0.5226	A	0.9691
1178	8.491	2.144	A	0.9691
1169	8.558	1.838	A	0.9691
1166	8.576	0.0576	A	0.9691
1157	8.645	0.0782	A	0.9691
1145	8.73	2.151	A	0.9691
1136	8.803	0.3858	A	0.9691
1130	8.848	5.07	A	0.9691
1115	8.967	3.548	A	0.9691
1111	8.999	0.6598	A	0.9691
1101	9.08	4.925	A	0.9691
1097	9.114	2.923	A	0.9691
1096	9.127	4.758	A	0.9691
1091	9.162	1.525	A	0.9691
1087	9.2	0.5174	A	0.9794
1073	9.315	3.32	A	0.9794
1067	9.372	1.47	A	0.9794
1050	9.524	1.317	A	0.9794
1009	9.907	0.9408	A	0.9794
1005	9.95	1.055	A	0.9794
987.3	10.13	0.0497	A	0.9794
956.6	10.45	0.0032	A	0.9794
954.5	10.48	0.0862	A	0.9794
946.7	10.56	0.5209	A	0.9794
943.3	10.6	0.0997	A	0.9794
940.1	10.64	0.2004	A	0.9794
937.3	10.67	0.159	A	0.9794
931.5	10.74	0.1377	A	0.9794
920.7	10.86	0.0867	A	0.9794
914.9	10.93	0.6379	A	0.9794
906.3	11.03	0.1876	A	0.9794
895.7	11.16	0.4224	A	0.9794
881	11.35	0.0918	A	0.9794
872.9	11.46	0.4044	A	0.9794
871.3	11.48	0.0599	A	0.9794
865.8	11.55	0.3813	A	0.9794
861.9	11.6	0.1341	A	0.9794
859.8	11.63	0.1904	A	0.9794
852.8	11.73	0.2023	A	0.9794
846.8	11.81	0.5116	A	0.9794
839.2	11.92	0.1185	A	0.9794
828.6	12.07	1.375	A	0.9794
815.5	12.26	5.927	A	0.9794
808.2	12.37	3.409	A	0.9794
800.2	12.5	2.521	A	0.9794
800	12.5	4.645	A	0.9794
793.1	12.61	0.5244	A	0.9794
792.3	12.62	5.648	A	0.9794
791	12.64	40.78	A	0.9794
783.5	12.76	1.812	A	0.9794
774.3	12.91	124	A	0.9794
770.9	12.97	2.527	A	0.9794
758.6	13.18	0.5781	A	0.9794
753.6	13.27	43.11	A	0.9794
742.3	13.47	12.87	A	0.9794
731.9	13.66	9.299	A	0.9794
729.3	13.71	0.8352	A	0.9794
725.8	13.78	1.311	A	0.9794
720.1	13.89	2.836	A	0.9794
716.2	13.96	0.0331	A	0.9794
709.6	14.09	0.9383	A	0.9794
707	14.14	3.156	A	0.9794
696.7	14.35	1.462	A	0.9794
692	14.45	1.138	A	0.9794
686.1	14.58	0.8052	A	0.9794
677.3	14.76	0.3592	A	0.9794
669.5	14.94	2.695	A	0.9794
657.9	15.2	0.0998	A	0.9794
654.3	15.28	0.629	A	0.9794
646.4	15.47	0.113	A	0.9794
639.8	15.63	3.513	A	0.9794
635.9	15.72	0.3233	A	0.9794
627.4	15.94	0.0238	A	0.9794
620.2	16.12	1.345	A	0.9794
615	16.26	2.604	A	0.9794
614.1	16.28	0.3578	A	0.9794
612.2	16.33	0.6114	A	0.9794
609.8	16.4	0.5399	A	0.9794
603.5	16.57	0.7299	A	0.9794
599.8	16.67	5.06	A	0.9794
575.7	17.37	5.153	A	0.9794
572.8	17.46	0.2485	A	0.9794
568.1	17.6	0.1818	A	0.9794
560.6	17.84	0.6002	A	0.9794
549.6	18.2	2.209	A	0.9794
548.5	18.23	0.5427	A	0.9794
542	18.45	1.664	A	0.9794
539.1	18.55	0.512	A	0.9794
537	18.62	0.4055	A	0.9794
533.1	18.76	0.6446	A	0.9794
520.6	19.21	1.099	A	0.9794
508.8	19.65	4.999	A	0.9794
501.8	19.93	0.2363	A	0.9794
494.2	20.23	0.0673	A	0.9794
478.8	20.88	0.9612	A	0.9794
473.2	21.13	0.1521	A	0.9794
471.6	21.21	0.0666	A	0.9794
460.3	21.72	0.1428	A	0.9794
445	22.47	0.7018	A	0.9794
440.8	22.69	0.2362	A	0.9794
429.2	23.3	0.1276	A	0.9794
401.8	24.89	0.2594	A	0.9794
394.1	25.38	0.1909	A	0.9794
387.3	25.82	0.0033	A	0.9794
381.9	26.18	0.0792	A	0.9794
377.3	26.51	0.0105	A	0.9794
357.1	28	0.0661	A	0.9794
349.1	28.65	0.0086	A	0.9794
332.8	30.05	0.0359	A	0.9794
319.1	31.34	0.2428	A	0.9794
316.1	31.64	0.0659	A	0.9794
311.8	32.07	0.0305	A	0.9794
300.6	33.27	0.2112	A	0.9794
292.2	34.22	0.2944	A	0.9794
283.2	35.31	0.7467	A	0.9794
281.6	35.51	0.7211	A	0.9794
274	36.5	0.2066	A	0.9794
255	39.21	0.0671	A	0.9794
237.4	42.12	0.0707	A	0.9794
209.5	47.73	0.0716	A	0.9794
205.3	48.71	0.5471	A	0.9794
200.2	49.95	0.1187	A	0.9794
169.7	58.92	0.0145	A	0.9794
140.5	71.19	0.358	A	0.9794
129.1	77.48	0.3019	A	0.9794
127.3	78.54	0.0581	A	0.9794
116	86.23	0.2054	A	0.9794
112.5	88.89	0.0088	A	0.9794
110.8	90.26	0.0127	A	0.9794
91.98	108.7	0.3481	A	0.9794
72.38	138.2	1.064	A	0.9794
54.3	184.2	0.3448	A	0.9794
31.76	314.8	0.0496	A	0.9794
16.14	619.5	0.0067	A	0.9794
12.94	772.8	0.002	A	0.9794
7.89	1267	0.0014	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