NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3118	3.207	3.15	A'	0.9597
3114	3.211	1.98	A'	0.9597
3104	3.221	3.59	A'	0.9597
3103	3.223	14.3	A'	0.9597
3095	3.231	0.315	A'	0.9597
3094	3.232	0.601	A'	0.9597
3093	3.233	1.15	A'	0.9597
3091	3.235	1.22	A'	0.9597
3083	3.243	2.86	A'	0.9597
3082	3.244	0.279	A'	0.9597
3081	3.246	0.198	A'	0.9597
3081	3.246	4.02	A'	0.9597
3079	3.247	0.228	A'	0.9597
3077	3.25	2.04	A'	0.9597
3075	3.252	0.681	A'	0.9597
3073	3.254	0.192	A'	0.9597
3073	3.255	0.172	A'	0.9597
3072	3.256	0.145	A'	0.9597
3072	3.256	0.765	A'	0.9597
3070	3.257	0.0395	A'	0.9597
1599	6.254	96.3	A'	0.9691
1592	6.282	112	A'	0.9691
1590	6.291	17	A'	0.9691
1578	6.339	16	A'	0.9691
1559	6.413	330	A'	0.9691
1556	6.427	627	A'	0.9691
1545	6.473	5.35	A'	0.9691
1543	6.482	38.1	A'	0.9691
1539	6.496	915	A'	0.9691
1524	6.563	270	A'	0.9691
1522	6.571	66.1	A'	0.9691
1505	6.646	596	A'	0.9691
1491	6.707	82.6	A'	0.9691
1491	6.709	27.4	A'	0.9691
1471	6.796	13	A'	0.9691
1458	6.857	3.37	A'	0.9691
1446	6.915	306	A'	0.9691
1443	6.931	116	A'	0.9691
1430	6.992	62.6	A'	0.9691
1430	6.995	16.1	A'	0.9691
1414	7.071	55.7	A'	0.9691
1404	7.121	3.65	A'	0.9691
1398	7.153	38.1	A'	0.9691
1391	7.188	221	A'	0.9691
1376	7.265	6.95	A'	0.9691
1371	7.296	2.37e+3	A'	0.9691
1361	7.346	80.1	A'	0.9691
1339	7.468	356	A'	0.9691
1337	7.482	220	A'	0.9691
1315	7.606	2.44	A'	0.9691
1304	7.671	87.8	A'	0.9691
1292	7.741	196	A'	0.9691
1286	7.775	26.5	A'	0.9691
1280	7.812	31.5	A'	0.9691
1274	7.852	36.2	A'	0.9691
1271	7.87	7.9	A'	0.9691
1268	7.888	4.37	A'	0.9691
1249	8.009	64.3	A'	0.9691
1240	8.062	108	A'	0.9691
1233	8.112	250	A'	0.9691
1220	8.194	96.5	A'	0.9691
1200	8.331	1.62	A'	0.9691
1196	8.36	64	A'	0.9691
1188	8.415	113	A'	0.9691
1183	8.452	190	A'	0.9691
1170	8.546	1.94	A'	0.9691
1166	8.573	44.8	A'	0.9691
1165	8.587	42.3	A'	0.9691
1159	8.631	15.5	A'	0.9691
1128	8.865	2.33	A'	0.9691
1120	8.925	0.13	A'	0.9691
1085	9.214	0.804	A'	0.9691
1034	9.669	8.04	A'	0.9794
1031	9.697	6.97	A'	0.9794
1010	9.905	0	A"	0.9794
1004	9.956	0.0328	A"	0.9794
1001	9.985	2.85	A'	0.9794
978.2	10.22	0.273	A"	0.9794
975.9	10.25	9.91	A"	0.9794
974.8	10.26	1.23	A"	0.9794
968.4	10.33	3.52	A"	0.9794
953.4	10.49	1.43	A"	0.9794
948.6	10.54	57.4	A"	0.9794
925.1	10.81	0.472	A'	0.9794
923.5	10.83	0.138	A"	0.9794
919.1	10.88	4.01	A"	0.9794
911.7	10.97	0.369	A"	0.9794
905.7	11.04	0.527	A'	0.9794
899.7	11.11	31.9	A"	0.9794
891.3	11.22	2.56	A'	0.9794
887.9	11.26	1.8	A"	0.9794
874.4	11.44	7.41	A"	0.9794
866	11.55	3.19	A'	0.9794
863	11.59	0.0131	A"	0.9794
859.6	11.63	0.0008	A"	0.9794
842.8	11.86	16.4	A'	0.9794
831.1	12.03	8.09	A"	0.9794
826.3	12.1	2.91	A'	0.9794
822.4	12.16	15	A"	0.9794
791.1	12.64	3.48	A'	0.9794
773.7	12.93	0.804	A'	0.9794
770.5	12.98	0.859	A"	0.9794
758.6	13.18	42.1	A"	0.9794
756.2	13.22	37.2	A"	0.9794
750.1	13.33	0.215	A"	0.9794
748.3	13.36	0.746	A'	0.9794
745.9	13.41	0.343	A"	0.9794
734.8	13.61	0.543	A'	0.9794
733.6	13.63	0.869	A"	0.9794
710.9	14.07	0.0252	A'	0.9794
709.2	14.1	4.29	A"	0.9794
689.8	14.5	8.72	A'	0.9794
682.1	14.66	1.25	A"	0.9794
637.3	15.69	4.34	A'	0.9794
621.7	16.08	1.47	A'	0.9794
621	16.1	0.0376	A"	0.9794
614.5	16.27	0.823	A'	0.9794
605.9	16.5	1.1	A'	0.9794
557.5	17.94	5.43	A'	0.9794
548.5	18.23	0.0085	A"	0.9794
539.6	18.53	1.25	A'	0.9794
516	19.38	0.0218	A"	0.9794
514.1	19.45	3.06	A'	0.9794
509.8	19.61	0.015	A"	0.9794
484.8	20.63	0.476	A'	0.9794
473.7	21.11	1.39	A'	0.9794
472.5	21.16	0.939	A"	0.9794
468.9	21.33	2.48	A'	0.9794
461.6	21.66	1.5	A"	0.9794
453.7	22.04	4.14	A"	0.9794
451.2	22.16	11.2	A"	0.9794
432.8	23.1	19.9	A"	0.9794
417.7	23.94	0.449	A'	0.9794
407.5	24.54	0.124	A"	0.9794
386.4	25.88	0.256	A"	0.9794
384.8	25.99	0.987	A'	0.9794
369	27.1	2.73	A"	0.9794
318.4	31.41	1.98	A'	0.9794
308.9	32.37	1.37	A"	0.9794
305.4	32.75	0.0176	A'	0.9794
291.3	34.33	0.603	A"	0.9794
246.6	40.55	0.195	A"	0.9794
233.1	42.91	0.197	A'	0.9794
226	44.26	0.0258	A"	0.9794
195.6	51.12	0.115	A"	0.9794
188.6	53.01	2.29	A"	0.9794
162.1	61.68	0.452	A'	0.9794
134.1	74.54	0.0686	A'	0.9794
121.6	82.25	0.0604	A"	0.9794
113.4	88.15	0.163	A"	0.9794
90.17	110.9	0.782	A"	0.9794
69.5	143.9	0.41	A"	0.9794
59.26	168.8	0.0496	A'	0.9794
43.81	228.2	0.0017	A"	0.9794
31.35	319	0.211	A"	0.9794
12.35	809.9	0.287	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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