NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.19	0.8127	A	0.9597
3123	3.202	0.6267	A	0.9597
3115	3.211	2.615	A	0.9597
3091	3.235	4.527	A	0.9597
3091	3.235	17.84	A	0.9597
3091	3.235	8.121	A	0.9597
3091	3.235	0.7429	A	0.9597
3082	3.244	2.223	A	0.9597
3082	3.245	3.548	A	0.9597
3078	3.248	0.063	A	0.9597
3078	3.248	0.0133	A	0.9597
3078	3.249	0.1096	A	0.9597
3078	3.249	0.1739	A	0.9597
3073	3.254	1.367	A	0.9597
3073	3.254	6.581	A	0.9597
3073	3.254	3.272	A	0.9597
3073	3.254	0.3262	A	0.9597
3073	3.255	0.1337	A	0.9597
3052	3.277	2.828	A	0.9597
3044	3.285	1.8	A	0.9597
1627	6.145	89.26	A	0.9691
1604	6.234	14.37	A	0.9691
1603	6.237	1.614	A	0.9691
1598	6.257	2.75	A	0.9691
1577	6.341	60.02	A	0.9691
1571	6.364	319.1	A	0.9691
1570	6.369	89.86	A	0.9691
1567	6.381	496.8	A	0.9691
1556	6.427	485.6	A	0.9691
1554	6.437	485.3	A	0.9691
1551	6.448	333.4	A	0.9691
1545	6.47	34.06	A	0.9691
1542	6.486	2.082	A	0.9691
1541	6.49	34.89	A	0.9691
1533	6.524	7.517	A	0.9691
1506	6.642	28.91	A	0.9691
1501	6.663	16.98	A	0.9691
1494	6.692	638.2	A	0.9691
1490	6.713	641.9	A	0.9691
1481	6.753	112.2	A	0.9691
1478	6.764	31.15	A	0.9691
1464	6.832	0.7818	A	0.9691
1461	6.843	11.73	A	0.9691
1458	6.857	32.96	A	0.9691
1456	6.868	21.35	A	0.9691
1449	6.902	1.96	A	0.9691
1444	6.924	64.97	A	0.9691
1443	6.928	211	A	0.9691
1431	6.987	80.53	A	0.9691
1423	7.026	163.8	A	0.9691
1421	7.036	82.61	A	0.9691
1414	7.074	37.68	A	0.9691
1407	7.105	9.074	A	0.9691
1404	7.123	2.493	A	0.9691
1400	7.143	6.761	A	0.9691
1397	7.157	0.7859	A	0.9691
1392	7.182	2.427	A	0.9691
1392	7.186	5.775	A	0.9691
1390	7.197	5.031	A	0.9691
1385	7.221	18.31	A	0.9691
1383	7.229	20.28	A	0.9691
1374	7.279	283.9	A	0.9691
1365	7.328	197.3	A	0.9691
1363	7.334	286	A	0.9691
1359	7.357	63.64	A	0.9691
1358	7.363	155.2	A	0.9691
1348	7.42	12.13	A	0.9691
1346	7.428	26.59	A	0.9691
1327	7.536	302.3	A	0.9691
1315	7.606	36.02	A	0.9691
1312	7.622	16.58	A	0.9691
1305	7.665	1.91	A	0.9691
1300	7.693	28.19	A	0.9691
1295	7.721	3.862	A	0.9691
1284	7.79	96.42	A	0.9691
1275	7.843	19.63	A	0.9691
1274	7.851	35.71	A	0.9691
1265	7.908	32.71	A	0.9691
1260	7.938	8.266	A	0.9691
1255	7.967	883.3	A	0.9691
1248	8.013	962.6	A	0.9691
1242	8.051	48.21	A	0.9691
1223	8.176	59.99	A	0.9691
1202	8.317	10.71	A	0.9691
1197	8.357	8.504	A	0.9691
1187	8.421	1.412	A	0.9691
1183	8.452	68.4	A	0.9691
1182	8.46	66.74	A	0.9691
1174	8.517	3.236	A	0.9691
1169	8.555	167.7	A	0.9691
1157	8.641	28.66	A	0.9691
1154	8.663	8.912	A	0.9691
1153	8.674	316.2	A	0.9691
1142	8.753	113.4	A	0.9691
1117	8.949	4.726	A	0.9691
1115	8.965	1.007	A	0.9691
1097	9.113	0.0602	A	0.9691
1088	9.193	8.225	A	0.9794
1084	9.225	3.365	A	0.9691
1036	9.655	1.15	A	0.9794
1032	9.686	0.0774	A	0.9794
1022	9.786	2.135	A	0.9794
1003	9.974	140.3	A	0.9794
997	10.03	30.03	A	0.9794
991.7	10.08	20.55	A	0.9794
989.4	10.11	17.05	A	0.9794
984.8	10.15	0.6271	A	0.9794
982.4	10.18	0.4599	A	0.9794
982	10.18	11.02	A	0.9794
980.3	10.2	3.988	A	0.9794
979.6	10.21	14.04	A	0.9794
977.5	10.23	1.705	A	0.9794
976	10.25	0.5662	A	0.9794
973.9	10.27	2.285	A	0.9794
920.6	10.86	142.5	A	0.9794
916.3	10.91	0.0387	A	0.9794
911	10.98	1.24	A	0.9794
910.2	10.99	13.02	A	0.9794
903.6	11.07	0.0603	A	0.9794
898.6	11.13	1.61	A	0.9794
874.6	11.43	0.1085	A	0.9794
870.3	11.49	1.209	A	0.9794
839.4	11.91	4.117	A	0.9794
838.8	11.92	1.787	A	0.9794
834.6	11.98	3.596	A	0.9794
830.2	12.05	1.15	A	0.9794
829.6	12.05	0.3273	A	0.9794
825.8	12.11	0.6545	A	0.9794
822.7	12.15	0.6223	A	0.9794
817.6	12.23	4.69	A	0.9794
817.4	12.23	3.376	A	0.9794
807	12.39	0.5908	A	0.9794
800	12.5	38.93	A	0.9794
771.5	12.96	0.6913	A	0.9794
760.1	13.16	5.189	A	0.9794
749.2	13.35	6.163	A	0.9794
741.5	13.49	0.0533	A	0.9794
739.2	13.53	0.911	A	0.9794
738.3	13.54	0.6828	A	0.9794
730.5	13.69	0.1238	A	0.9794
729.5	13.71	2.177	A	0.9794
727.3	13.75	0.0282	A	0.9794
724.7	13.8	2.198	A	0.9794
709.1	14.1	16.12	A	0.9794
696.4	14.36	4.558	A	0.9794
695.1	14.39	0.7735	A	0.9794
680.2	14.7	1.729	A	0.9794
676.6	14.78	1.096	A	0.9794
658.5	15.19	1.079	A	0.9794
645.3	15.5	0.0103	A	0.9794
645.1	15.5	0.1739	A	0.9794
634.5	15.76	0.2051	A	0.9794
631.6	15.83	1.58	A	0.9794
620.6	16.11	2.538	A	0.9794
617.1	16.2	0.3132	A	0.9794
615.8	16.24	0.6379	A	0.9794
608.9	16.42	1.196	A	0.9794
598.2	16.72	0.4343	A	0.9794
596.4	16.77	1.282	A	0.9794
594	16.83	0.2883	A	0.9794
589.7	16.96	0.6111	A	0.9794
587.6	17.02	5.989	A	0.9794
576.2	17.35	0.1434	A	0.9794
574.1	17.42	2.817	A	0.9794
571.3	17.5	0.1763	A	0.9794
567.7	17.61	2.826	A	0.9794
566.2	17.66	3.299	A	0.9794
562.4	17.78	0.2298	A	0.9794
558	17.92	10.49	A	0.9794
556.8	17.96	0.353	A	0.9794
548.2	18.24	2.372	A	0.9794
530.8	18.84	1.164	A	0.9794
527.5	18.96	0.3825	A	0.9794
525.4	19.03	4.537	A	0.9794
524.8	19.05	0.92	A	0.9794
503.9	19.85	1.828	A	0.9794
496.5	20.14	1.314	A	0.9794
486.3	20.57	0.7295	A	0.9794
485	20.62	1.808	A	0.9794
476.8	20.97	0.2842	A	0.9794
466.6	21.43	1.525	A	0.9794
449.3	22.26	0.177	A	0.9794
443.2	22.56	0.1449	A	0.9794
436.1	22.93	0.5075	A	0.9794
416.3	24.02	0.4695	A	0.9794
391.3	25.56	0.44	A	0.9794
388.9	25.71	2.154	A	0.9794
386.5	25.87	0.4934	A	0.9794
381.9	26.19	0.0483	A	0.9794
375.2	26.65	0.0941	A	0.9794
372.6	26.84	0.0868	A	0.9794
366.1	27.31	0.1976	A	0.9794
352.6	28.36	0.2379	A	0.9794
346.6	28.85	0.4655	A	0.9794
341.2	29.31	0.8083	A	0.9794
336.8	29.69	0.0144	A	0.9794
313.9	31.86	0.0891	A	0.9794
306.7	32.6	3.65	A	0.9794
298.7	33.48	0.1213	A	0.9794
289.6	34.53	0.8049	A	0.9794
277.6	36.03	1.197	A	0.9794
264.3	37.84	0.0059	A	0.9794
264.1	37.87	0.0088	A	0.9794
249.2	40.13	0.1349	A	0.9794
245.2	40.78	5.484	A	0.9794
240.1	41.66	0.3634	A	0.9794
231.9	43.12	3.922	A	0.9794
229.9	43.5	0.8585	A	0.9794
225.1	44.43	1.512	A	0.9794
214	46.72	0.0587	A	0.9794
209	47.85	0.7512	A	0.9794
149.6	66.83	1.07	A	0.9794
146.3	68.33	1.36	A	0.9794
133.5	74.93	0.16	A	0.9794
128	78.1	0.1343	A	0.9794
110.2	90.73	7.882	A	0.9794
107.8	92.73	0.0257	A	0.9794
71.98	138.9	0.4173	A	0.9794
63.88	156.6	1.883	A	0.9794
50.89	196.5	5.322	A	0.9794
38.39	260.5	0.0372	A	0.9794
32.08	311.7	0.2889	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