NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.19	1.485	A	0.9597
3132	3.192	23.92	A	0.9597
3115	3.211	40.29	A	0.9597
3113	3.212	32.55	A	0.9597
3110	3.216	15.57	A	0.9597
3110	3.216	50.09	A	0.9597
3109	3.217	39.31	A	0.9597
3107	3.219	2.103	A	0.9597
3098	3.228	17.47	A	0.9597
3098	3.228	0.4664	A	0.9597
3094	3.232	10.78	A	0.9597
3094	3.232	10.24	A	0.9597
3092	3.234	5.349	A	0.9597
3090	3.236	0.1475	A	0.9597
3090	3.237	0.6015	A	0.9597
3088	3.238	3.414	A	0.9597
3084	3.243	8.637	A	0.9597
3083	3.243	2.451	A	0.9597
3073	3.254	17.96	A	0.9597
3073	3.254	76.77	A	0.9597
3063	3.265	2.232	A	0.9597
3063	3.265	18.54	A	0.9597
3063	3.265	37.92	A	0.9597
3063	3.265	13.49	A	0.9597
3059	3.269	1.065	A	0.9597
3058	3.27	0.5905	A	0.9597
1616	6.189	0.2569	A	0.9691
1615	6.191	0.4324	A	0.9691
1612	6.204	0.7852	A	0.9691
1605	6.232	3.254	A	0.9691
1603	6.238	7.61	A	0.9691
1603	6.24	5.339	A	0.9691
1601	6.247	6.146	A	0.9691
1600	6.251	16.67	A	0.9691
1597	6.262	4.787	A	0.9691
1591	6.287	0.2369	A	0.9691
1589	6.295	0.1046	A	0.9691
1585	6.307	3.87	A	0.9691
1585	6.309	2.595	A	0.9691
1576	6.345	0.6958	A	0.9691
1561	6.407	4.762	A	0.9691
1556	6.428	11.58	A	0.9691
1544	6.478	14.66	A	0.9691
1521	6.574	1.652	A	0.9691
1501	6.664	4.415	A	0.9691
1498	6.675	3.425	A	0.9691
1495	6.691	1.008	A	0.9691
1493	6.699	16.88	A	0.9691
1480	6.757	9.589	A	0.9691
1478	6.765	0.3535	A	0.9691
1476	6.774	0.9609	A	0.9691
1469	6.806	1.742	A	0.9691
1456	6.866	10.42	A	0.9691
1446	6.914	10.23	A	0.9691
1440	6.945	61.22	A	0.9691
1425	7.015	118.9	A	0.9691
1415	7.066	5.635	A	0.9691
1413	7.077	4.441	A	0.9691
1405	7.118	4.301	A	0.9691
1390	7.193	2.407	A	0.9691
1377	7.262	8.41	A	0.9691
1356	7.373	0.6003	A	0.9691
1353	7.39	10.4	A	0.9691
1348	7.419	3.083	A	0.9691
1347	7.426	0.1101	A	0.9691
1345	7.437	1.273	A	0.9691
1339	7.466	2.605	A	0.9691
1335	7.493	3.659	A	0.9691
1334	7.498	0.284	A	0.9691
1331	7.513	2.727	A	0.9691
1325	7.548	1.227	A	0.9691
1316	7.601	2.232	A	0.9691
1313	7.619	0.2053	A	0.9691
1307	7.652	0.1348	A	0.9691
1302	7.68	0.3478	A	0.9691
1298	7.702	0.1741	A	0.9691
1291	7.743	3.812	A	0.9691
1281	7.805	3.455	A	0.9691
1274	7.851	1.195	A	0.9691
1271	7.869	1.918	A	0.9691
1263	7.92	4.637	A	0.9691
1261	7.933	0.5542	A	0.9691
1254	7.972	2.998	A	0.9691
1251	7.995	10.32	A	0.9691
1248	8.013	0.6612	A	0.9691
1242	8.053	1.579	A	0.9691
1235	8.097	4.062	A	0.9691
1226	8.154	8.164	A	0.9691
1217	8.219	0.4507	A	0.9691
1202	8.318	0.223	A	0.9691
1196	8.365	0.2199	A	0.9691
1193	8.379	0.1218	A	0.9691
1175	8.508	2.66	A	0.9691
1170	8.546	4.672	A	0.9691
1167	8.571	0.5295	A	0.9691
1162	8.603	0.2064	A	0.9691
1145	8.736	0.8002	A	0.9691
1139	8.778	0.4843	A	0.9691
1120	8.925	4.305	A	0.9691
1115	8.967	3.211	A	0.9691
1114	8.978	2.22	A	0.9691
1106	9.041	2.979	A	0.9691
1103	9.067	0.23	A	0.9691
1096	9.124	0.3081	A	0.9691
1086	9.208	0.02	A	0.9691
1083	9.231	0.0719	A	0.9794
1073	9.322	0.3864	A	0.9794
1071	9.34	2.084	A	0.9794
1066	9.384	5.953	A	0.9794
1053	9.495	2.286	A	0.9794
1032	9.692	0.3271	A	0.9794
1007	9.929	0.3038	A	0.9794
1006	9.944	1.492	A	0.9794
997.3	10.03	0.793	A	0.9794
991.8	10.08	0.4355	A	0.9794
958.5	10.43	0.005	A	0.9794
957.6	10.44	0.0079	A	0.9794
942.9	10.61	0.8882	A	0.9794
941.8	10.62	0.5121	A	0.9794
940.8	10.63	0.1712	A	0.9794
940.6	10.63	0.4017	A	0.9794
939.6	10.64	0.1078	A	0.9794
920	10.87	0.3631	A	0.9794
915.7	10.92	0.1589	A	0.9794
909.2	11	0.2243	A	0.9794
898.8	11.13	0.0339	A	0.9794
882.8	11.33	5.121	A	0.9794
876.3	11.41	0.2107	A	0.9794
872.7	11.46	1.347	A	0.9794
867	11.53	0.2276	A	0.9794
863.3	11.58	0.7708	A	0.9794
859.7	11.63	0.3424	A	0.9794
852.1	11.74	0.5616	A	0.9794
845.7	11.82	0.1797	A	0.9794
844.6	11.84	0.2227	A	0.9794
840.2	11.9	0.4522	A	0.9794
831.5	12.03	25.78	A	0.9794
818.3	12.22	0.0766	A	0.9794
812.4	12.31	4.03	A	0.9794
806.9	12.39	2.621	A	0.9794
803.3	12.45	0.8733	A	0.9794
801.2	12.48	0.6894	A	0.9794
790.1	12.66	35.13	A	0.9794
790	12.66	17.08	A	0.9794
789.2	12.67	46.99	A	0.9794
782.9	12.77	1.05	A	0.9794
773.2	12.93	0.5022	A	0.9794
757.9	13.19	27.78	A	0.9794
755.8	13.23	14.93	A	0.9794
755.3	13.24	10.06	A	0.9794
753.3	13.28	82.86	A	0.9794
751.2	13.31	7.472	A	0.9794
746.3	13.4	23.07	A	0.9794
743.4	13.45	1.288	A	0.9794
734.2	13.62	1.649	A	0.9794
731.6	13.67	0.3114	A	0.9794
722.9	13.83	0.6853	A	0.9794
715.9	13.97	1.969	A	0.9794
705.1	14.18	0.4607	A	0.9794
701.7	14.25	6.187	A	0.9794
692.8	14.43	0.1286	A	0.9794
690	14.49	0.4553	A	0.9794
685	14.6	1.04	A	0.9794
682.2	14.66	1.169	A	0.9794
656.1	15.24	0.3592	A	0.9794
646.5	15.47	0.194	A	0.9794
644.9	15.51	0.3335	A	0.9794
634.7	15.75	0.2632	A	0.9794
630.1	15.87	17.68	A	0.9794
623.9	16.03	0.0733	A	0.9794
618.8	16.16	0.1414	A	0.9794
617.4	16.2	4.865	A	0.9794
613.7	16.29	0.1458	A	0.9794
608.9	16.42	1.004	A	0.9794
604.5	16.54	2.853	A	0.9794
591.7	16.9	0.297	A	0.9794
583	17.15	0.3005	A	0.9794
574.7	17.4	0.5586	A	0.9794
559.6	17.87	0.9769	A	0.9794
554.7	18.03	13.25	A	0.9794
550.6	18.16	0.7315	A	0.9794
538.4	18.57	0.7876	A	0.9794
533	18.76	10.09	A	0.9794
518.2	19.3	0.1214	A	0.9794
514.7	19.43	0.4125	A	0.9794
508.6	19.66	0.3295	A	0.9794
494.9	20.21	10.31	A	0.9794
491.3	20.35	0.1955	A	0.9794
485.3	20.6	5.271	A	0.9794
478.8	20.89	0.0543	A	0.9794
471.6	21.21	1.767	A	0.9794
464	21.55	0.517	A	0.9794
454.1	22.02	0.7905	A	0.9794
441.7	22.64	0.5354	A	0.9794
433.1	23.09	1.083	A	0.9794
428.5	23.34	1.295	A	0.9794
422.6	23.66	0.3683	A	0.9794
416.5	24.01	0.233	A	0.9794
407.8	24.52	0.1067	A	0.9794
399.6	25.03	0.0327	A	0.9794
398.7	25.08	0.3596	A	0.9794
387.8	25.79	0.4934	A	0.9794
349.5	28.61	0.1973	A	0.9794
347.4	28.79	0.1666	A	0.9794
329.1	30.39	0.6948	A	0.9794
321.7	31.08	0.0545	A	0.9794
316.6	31.58	0.0101	A	0.9794
310.5	32.21	0.2282	A	0.9794
306.5	32.62	0.0323	A	0.9794
291.2	34.34	0.0505	A	0.9794
287.4	34.79	0.1219	A	0.9794
274.2	36.47	0.2235	A	0.9794
269.6	37.09	0.1856	A	0.9794
245.6	40.71	0.1874	A	0.9794
220.4	45.38	0.2852	A	0.9794
204	49.02	0.5219	A	0.9794
181.1	55.21	0.0394	A	0.9794
154.2	64.87	0.0613	A	0.9794
149.3	66.98	0.0916	A	0.9794
140.1	71.35	0.0041	A	0.9794
135.2	73.99	0.0312	A	0.9794
125.5	79.7	1.339	A	0.9794
120.4	83.05	0.386	A	0.9794
111.3	89.85	1.205	A	0.9794
106.8	93.65	0.7971	A	0.9794
71.97	138.9	0.0082	A	0.9794
70.93	141	0.0068	A	0.9794
65.94	151.6	0.2258	A	0.9794
53.11	188.3	0.0285	A	0.9794
31.57	316.8	0.0676	A	0.9794
25.51	392	0.0034	A	0.9794
15.22	657.2	0.0026	A	0.9794
10.89	918.6	0.0048	A	0.9794
6.794	1472	0.0066	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