NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.169	17.01	A	0.9597
3155	3.17	9.006	A	0.9597
3153	3.171	9.353	A	0.9597
3126	3.199	20.87	A	0.9597
3122	3.203	45.73	A	0.9597
3119	3.206	34.97	A	0.9597
3119	3.206	27.35	A	0.9597
3111	3.214	0.1976	A	0.9597
3110	3.215	3.353	A	0.9597
3105	3.221	6.022	A	0.9597
3102	3.224	0.8469	A	0.9597
3101	3.224	21.57	A	0.9597
3101	3.225	5.286	A	0.9597
3099	3.227	1.735	A	0.9597
3099	3.227	5.43	A	0.9597
3098	3.228	7.56	A	0.9597
3095	3.231	7.893	A	0.9597
3086	3.241	18.49	A	0.9597
3084	3.242	13.69	A	0.9597
3083	3.244	21.84	A	0.9597
3080	3.246	8.329	A	0.9597
3080	3.246	18.39	A	0.9597
3076	3.25	7.804	A	0.9597
3074	3.254	0.4757	A	0.9597
3073	3.254	0.3636	A	0.9597
3071	3.257	0.1387	A	0.9597
1612	6.203	5.267	A	0.9691
1611	6.206	14.35	A	0.9691
1610	6.21	12.45	A	0.9691
1603	6.238	39.72	A	0.9691
1598	6.258	158.4	A	0.9691
1593	6.279	7.575	A	0.9691
1588	6.296	226.9	A	0.9691
1584	6.314	30.29	A	0.9691
1582	6.32	696.2	A	0.9691
1579	6.332	212.6	A	0.9691
1577	6.34	27.91	A	0.9691
1573	6.356	278.2	A	0.9691
1570	6.368	285.6	A	0.9691
1565	6.39	139.6	A	0.9691
1541	6.49	2.51	A	0.9691
1536	6.51	32.93	A	0.9691
1532	6.526	12.68	A	0.9691
1519	6.582	53.43	A	0.9691
1516	6.597	59.14	A	0.9691
1503	6.652	45.39	A	0.9691
1501	6.662	9.667	A	0.9691
1492	6.701	26.82	A	0.9691
1487	6.724	0.4783	A	0.9691
1482	6.749	26.4	A	0.9691
1479	6.76	30.86	A	0.9691
1474	6.784	8.376	A	0.9691
1466	6.82	10.07	A	0.9691
1462	6.842	1.882	A	0.9691
1461	6.845	0.3245	A	0.9691
1456	6.87	31.09	A	0.9691
1445	6.923	52.41	A	0.9691
1437	6.961	18.24	A	0.9691
1431	6.988	9.212	A	0.9691
1416	7.063	15.46	A	0.9691
1413	7.079	7.766	A	0.9691
1400	7.141	24.21	A	0.9691
1393	7.179	1.583	A	0.9691
1386	7.216	57.98	A	0.9691
1381	7.242	23.47	A	0.9691
1376	7.268	12.11	A	0.9691
1369	7.304	38.47	A	0.9691
1365	7.328	153.5	A	0.9691
1361	7.348	60.07	A	0.9691
1353	7.389	16.77	A	0.9691
1353	7.393	122	A	0.9691
1343	7.446	52.9	A	0.9691
1340	7.465	19.04	A	0.9691
1337	7.479	59.45	A	0.9691
1334	7.498	139.5	A	0.9691
1329	7.525	28.94	A	0.9691
1323	7.558	166.9	A	0.9691
1322	7.562	17.64	A	0.9691
1317	7.593	31.46	A	0.9691
1316	7.6	6.942	A	0.9691
1304	7.668	68.02	A	0.9691
1296	7.715	370.8	A	0.9691
1286	7.774	28.84	A	0.9691
1285	7.781	373.7	A	0.9691
1281	7.808	17.52	A	0.9691
1273	7.854	11.27	A	0.9691
1272	7.864	9.582	A	0.9691
1264	7.91	166.1	A	0.9691
1252	7.988	669.9	A	0.9691
1248	8.015	32.13	A	0.9691
1243	8.047	24.94	A	0.9691
1236	8.091	57.74	A	0.9691
1229	8.137	9.871	A	0.9691
1220	8.196	4.254	A	0.9691
1214	8.24	21.86	A	0.9691
1203	8.315	12.27	A	0.9691
1195	8.367	7.672	A	0.9691
1191	8.396	120.8	A	0.9691
1182	8.459	8.077	A	0.9691
1177	8.493	10.45	A	0.9691
1175	8.511	0.0088	A	0.9691
1173	8.528	8.678	A	0.9691
1165	8.582	8.635	A	0.9691
1146	8.726	12.09	A	0.9691
1132	8.833	15.16	A	0.9691
1122	8.915	63.35	A	0.9691
1117	8.954	16.71	A	0.9691
1111	9.001	10.73	A	0.9691
1108	9.024	0.4772	A	0.9691
1106	9.039	17.27	A	0.9691
1098	9.109	5.967	A	0.9691
1087	9.196	18.25	A	0.9691
1081	9.25	6.091	A	0.9794
1073	9.324	2.626	A	0.9794
1069	9.354	2.267	A	0.9794
1065	9.393	4.28	A	0.9794
1061	9.421	2.996	A	0.9794
1040	9.612	2.107	A	0.9794
1036	9.655	2.586	A	0.9794
1004	9.963	2.114	A	0.9794
1001	9.985	5.745	A	0.9794
987.3	10.13	2.217	A	0.9794
976.5	10.24	0.0153	A	0.9794
972.2	10.29	0.0324	A	0.9794
972.2	10.29	0.0149	A	0.9794
963.4	10.38	0.2039	A	0.9794
960	10.42	0.0185	A	0.9794
955.1	10.47	0.0103	A	0.9794
939.3	10.65	0.4434	A	0.9794
931.9	10.73	1.118	A	0.9794
927.9	10.78	0.0519	A	0.9794
925.4	10.81	0.7716	A	0.9794
923.5	10.83	0.1221	A	0.9794
910.4	10.98	21.8	A	0.9794
907.9	11.01	0.4454	A	0.9794
893.6	11.19	0.0412	A	0.9794
886.2	11.28	0.0126	A	0.9794
877.7	11.39	0.0364	A	0.9794
876	11.42	1.001	A	0.9794
857.7	11.66	0.2761	A	0.9794
853.5	11.72	0.683	A	0.9794
850.9	11.75	0.3675	A	0.9794
849.3	11.77	5.139	A	0.9794
837.2	11.95	32.51	A	0.9794
824.6	12.13	10.1	A	0.9794
820.5	12.19	3.861	A	0.9794
815	12.27	9.74	A	0.9794
813.8	12.29	28.94	A	0.9794
805.4	12.42	16.38	A	0.9794
804.4	12.43	15.19	A	0.9794
796.5	12.55	30.14	A	0.9794
790.2	12.65	11.23	A	0.9794
787	12.71	6.161	A	0.9794
784.6	12.75	26.72	A	0.9794
763.2	13.1	19.29	A	0.9794
759.1	13.17	21.33	A	0.9794
757	13.21	22.77	A	0.9794
755.3	13.24	31.03	A	0.9794
752.9	13.28	48.22	A	0.9794
746.7	13.39	10.91	A	0.9794
744.9	13.43	18.22	A	0.9794
734.8	13.61	2.014	A	0.9794
729.1	13.72	0.2034	A	0.9794
728	13.74	3.209	A	0.9794
718	13.93	2.278	A	0.9794
715.1	13.98	1.037	A	0.9794
710.8	14.07	1.646	A	0.9794
702.7	14.23	1.71	A	0.9794
692.4	14.44	2.397	A	0.9794
685.9	14.58	3.555	A	0.9794
681.5	14.67	19.12	A	0.9794
676	14.79	0.8158	A	0.9794
674.6	14.82	0.0072	A	0.9794
670.5	14.91	16.27	A	0.9794
663.2	15.08	1.194	A	0.9794
659.1	15.17	0.0348	A	0.9794
654.8	15.27	2.303	A	0.9794
647	15.46	0.5807	A	0.9794
639.9	15.63	24.27	A	0.9794
635.2	15.74	0.2668	A	0.9794
628.7	15.91	0.9583	A	0.9794
625.5	15.99	6.728	A	0.9794
620.5	16.12	1.719	A	0.9794
615	16.26	18.12	A	0.9794
609.5	16.41	1.375	A	0.9794
604.7	16.54	0.485	A	0.9794
602.7	16.59	1.686	A	0.9794
588	17.01	0.0417	A	0.9794
580.8	17.22	0.9456	A	0.9794
576.8	17.34	1.431	A	0.9794
569.8	17.55	1.336	A	0.9794
564.8	17.71	0.1565	A	0.9794
555.5	18	3.681	A	0.9794
552	18.12	0.214	A	0.9794
542.2	18.44	0.82	A	0.9794
540	18.52	1.13	A	0.9794
530.8	18.84	1.323	A	0.9794
528	18.94	0.0131	A	0.9794
523.6	19.1	6.189	A	0.9794
517.1	19.34	1.158	A	0.9794
500.9	19.96	1.815	A	0.9794
493.9	20.25	0.3048	A	0.9794
490.6	20.38	1.079	A	0.9794
474.5	21.07	0.2248	A	0.9794
471.8	21.2	0.199	A	0.9794
470.1	21.27	0.5946	A	0.9794
456.7	21.9	1.609	A	0.9794
455	21.98	0.7623	A	0.9794
454.7	21.99	1.006	A	0.9794
438.9	22.79	0.4852	A	0.9794
434.2	23.03	2.063	A	0.9794
412	24.27	7.065	A	0.9794
405.5	24.66	3.176	A	0.9794
401.1	24.93	0.5362	A	0.9794
392.7	25.46	0.0832	A	0.9794
376.3	26.57	0.3609	A	0.9794
364	27.48	0.3611	A	0.9794
355.9	28.09	2.843	A	0.9794
342.8	29.17	0.8186	A	0.9794
332.5	30.08	0.5053	A	0.9794
325.4	30.73	10.96	A	0.9794
313.1	31.93	4.258	A	0.9794
309.1	32.36	3.938	A	0.9794
300.7	33.26	0.3641	A	0.9794
296.2	33.77	0.2162	A	0.9794
288.9	34.62	3.922	A	0.9794
282.1	35.44	0.0017	A	0.9794
271.4	36.84	3.558	A	0.9794
258.8	38.64	0.4791	A	0.9794
246.4	40.59	0.1513	A	0.9794
233.4	42.84	0.3744	A	0.9794
198.2	50.46	0.2258	A	0.9794
193.7	51.63	0.1376	A	0.9794
176.1	56.8	0.088	A	0.9794
160.8	62.2	0.2339	A	0.9794
159.7	62.61	0.1357	A	0.9794
153	65.36	0.1833	A	0.9794
143.8	69.55	1.424	A	0.9794
132.1	75.69	0.0686	A	0.9794
113.5	88.13	0.2793	A	0.9794
109.9	91.02	0.4476	A	0.9794
97.13	103	0.5582	A	0.9794
90.02	111.1	0.6285	A	0.9794
82.12	121.8	0.1062	A	0.9794
67.05	149.1	0.6428	A	0.9794
57.09	175.2	0.1385	A	0.9794
52.53	190.4	1.038	A	0.9794
45.76	218.5	0.0299	A	0.9794
24.27	412	0.1644	A	0.9794
12.58	794.6	0.0085	A	0.9794
8.952	1117	0.0006	A	0.9794
6.126	1632	0.0143	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