NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3142	3.183	1.48	A	0.9597
3102	3.224	1.24	A	0.9597
3089	3.237	23.4	A	0.9597
3089	3.238	26.5	A	0.9597
3089	3.238	7.91	A	0.9597
3088	3.238	4.25	A	0.9597
3086	3.24	6.81	A	0.9597
3076	3.251	0.504	A	0.9597
3076	3.251	0.0412	A	0.9597
3075	3.252	0.188	A	0.9597
3075	3.252	0.72	A	0.9597
3072	3.255	1.01	A	0.9597
3072	3.256	4.77	A	0.9597
3071	3.256	7.35	A	0.9597
3070	3.257	3.03	A	0.9597
3070	3.257	3.87	A	0.9597
3069	3.258	2.91	A	0.9597
3069	3.259	0.758	A	0.9597
3068	3.259	3.74	A	0.9597
3058	3.27	42.6	A	0.9597
3051	3.278	9.57	A	0.9597
3047	3.282	10.5	A	0.9597
3038	3.291	35.3	A	0.9597
3037	3.293	1.51	A	0.9597
1605	6.232	5.38	A	0.9691
1600	6.25	41.6	A	0.9691
1594	6.274	243	A	0.9691
1586	6.304	182	A	0.9691
1586	6.306	122	A	0.9691
1583	6.317	78.4	A	0.9691
1577	6.34	234	A	0.9691
1575	6.35	284	A	0.9691
1571	6.366	205	A	0.9691
1562	6.4	773	A	0.9691
1559	6.414	97.5	A	0.9691
1555	6.432	1.08e+3	A	0.9691
1551	6.447	974	A	0.9691
1541	6.488	644	A	0.9691
1537	6.505	455	A	0.9691
1531	6.53	1.83e+3	A	0.9691
1523	6.567	1.07e+3	A	0.9691
1509	6.629	30.6	A	0.9691
1504	6.647	351	A	0.9691
1496	6.683	367	A	0.9691
1484	6.737	389	A	0.9691
1482	6.747	219	A	0.9691
1473	6.791	57.8	A	0.9691
1463	6.834	133	A	0.9691
1460	6.847	42.3	A	0.9691
1459	6.854	189	A	0.9691
1456	6.867	23.3	A	0.9691
1449	6.903	210	A	0.9691
1445	6.92	77.1	A	0.9691
1440	6.943	130	A	0.9691
1431	6.987	202	A	0.9691
1428	7.004	49.2	A	0.9691
1423	7.026	18	A	0.9691
1415	7.065	26	A	0.9691
1407	7.106	17	A	0.9691
1404	7.122	14.2	A	0.9691
1401	7.138	3.89	A	0.9691
1398	7.155	7.08	A	0.9691
1396	7.164	85.4	A	0.9691
1395	7.171	80	A	0.9691
1391	7.187	26.2	A	0.9691
1389	7.2	21	A	0.9691
1384	7.228	7.34	A	0.9691
1383	7.232	3.44	A	0.9691
1371	7.296	118	A	0.9691
1369	7.303	35.8	A	0.9691
1362	7.343	295	A	0.9691
1359	7.357	152	A	0.9691
1357	7.369	231	A	0.9691
1339	7.471	129	A	0.9691
1337	7.478	561	A	0.9691
1329	7.525	61.9	A	0.9691
1322	7.562	53.4	A	0.9691
1311	7.629	3.89	A	0.9691
1309	7.639	32.7	A	0.9691
1299	7.696	4.13	A	0.9691
1299	7.701	0.943	A	0.9691
1289	7.76	30.5	A	0.9691
1279	7.818	250	A	0.9691
1278	7.826	28.7	A	0.9691
1275	7.844	69.4	A	0.9691
1273	7.857	265	A	0.9691
1267	7.894	660	A	0.9691
1262	7.926	268	A	0.9691
1258	7.951	150	A	0.9691
1251	7.995	343	A	0.9691
1244	8.037	109	A	0.9691
1232	8.116	87.9	A	0.9691
1216	8.221	733	A	0.9691
1215	8.231	243	A	0.9691
1201	8.324	12.3	A	0.9691
1194	8.378	189	A	0.9691
1188	8.42	678	A	0.9691
1184	8.444	14	A	0.9691
1182	8.458	373	A	0.9691
1173	8.522	366	A	0.9691
1170	8.545	10.5	A	0.9691
1168	8.565	47.7	A	0.9691
1160	8.622	9.24	A	0.9691
1156	8.653	6.8	A	0.9691
1144	8.739	382	A	0.9691
1140	8.773	208	A	0.9691
1123	8.908	7.19	A	0.9691
1115	8.969	35.6	A	0.9691
1103	9.063	2.23	A	0.9691
1096	9.12	9.66	A	0.9691
1072	9.327	3.53	A	0.9794
1037	9.646	0.302	A	0.9794
1033	9.677	67.1	A	0.9794
1019	9.813	2.19	A	0.9794
997.5	10.02	23	A	0.9794
989.9	10.1	3.99	A	0.9794
989	10.11	8.9	A	0.9794
987.1	10.13	15.7	A	0.9794
986.3	10.14	2.91	A	0.9794
980.2	10.2	0.0134	A	0.9794
977.4	10.23	0.0409	A	0.9794
975.5	10.25	22.2	A	0.9794
974.5	10.26	1.42	A	0.9794
973.4	10.27	0.107	A	0.9794
970.1	10.31	0.21	A	0.9794
964	10.37	12	A	0.9794
948.3	10.55	40.3	A	0.9794
930.2	10.75	53.3	A	0.9794
922.8	10.84	21.2	A	0.9794
916.4	10.91	93.1	A	0.9794
915.3	10.93	24.8	A	0.9794
911	10.98	0.626	A	0.9794
907.6	11.02	13.5	A	0.9794
900.9	11.1	0.962	A	0.9794
895.1	11.17	1.76	A	0.9794
884.5	11.31	3.09	A	0.9794
872.7	11.46	1.4	A	0.9794
857.6	11.66	10.7	A	0.9794
851.9	11.74	1.81	A	0.9794
832.6	12.01	1.72	A	0.9794
830.8	12.04	0.977	A	0.9794
830.1	12.05	0.603	A	0.9794
828.8	12.07	18.8	A	0.9794
822.6	12.16	0.0477	A	0.9794
821	12.18	5.94	A	0.9794
819.1	12.21	6.8	A	0.9794
812.3	12.31	6.01	A	0.9794
804.9	12.42	0.635	A	0.9794
797.3	12.54	30	A	0.9794
796.3	12.56	10.4	A	0.9794
750	13.33	4.36	A	0.9794
744.9	13.42	2.71	A	0.9794
742.2	13.47	0.721	A	0.9794
735.5	13.6	0.423	A	0.9794
734.9	13.61	1.96	A	0.9794
733.3	13.64	0.0714	A	0.9794
731.6	13.67	0.0298	A	0.9794
729.2	13.71	0.249	A	0.9794
728.7	13.72	0.665	A	0.9794
705.9	14.17	9.91	A	0.9794
703.5	14.21	1.68	A	0.9794
688.2	14.53	10.6	A	0.9794
679	14.73	0.536	A	0.9794
677.6	14.76	1.53	A	0.9794
648.2	15.43	11.2	A	0.9794
645.6	15.49	0.126	A	0.9794
644.9	15.51	0.865	A	0.9794
644.4	15.52	0.73	A	0.9794
625.8	15.98	1.2	A	0.9794
622.6	16.06	0.143	A	0.9794
618.9	16.16	3.73	A	0.9794
618.2	16.17	4.92	A	0.9794
615.4	16.25	0.851	A	0.9794
610.2	16.39	0.78	A	0.9794
604	16.56	1.69	A	0.9794
598.9	16.7	0.0026	A	0.9794
596.7	16.76	0.281	A	0.9794
592.5	16.88	0.847	A	0.9794
588.3	17	0.31	A	0.9794
584.3	17.11	0.0224	A	0.9794
581.5	17.2	0.0036	A	0.9794
578	17.3	0.291	A	0.9794
568.1	17.6	7.49	A	0.9794
566.6	17.65	3.02	A	0.9794
564.1	17.73	1.55	A	0.9794
559.5	17.87	9.06	A	0.9794
557.9	17.93	3.43	A	0.9794
550.2	18.17	1.9	A	0.9794
545.1	18.35	5.34	A	0.9794
534.1	18.72	1.16	A	0.9794
528.2	18.93	2.61	A	0.9794
524.3	19.07	0.139	A	0.9794
512.4	19.52	2.13	A	0.9794
493.8	20.25	1.72	A	0.9794
488.2	20.48	5.26	A	0.9794
484.8	20.63	4.19	A	0.9794
481.5	20.77	0.958	A	0.9794
468.9	21.32	0.171	A	0.9794
461	21.69	0.388	A	0.9794
453.5	22.05	4.84	A	0.9794
446.9	22.38	1.55	A	0.9794
438	22.83	0.15	A	0.9794
409.8	24.4	6.62	A	0.9794
404.4	24.73	8.62	A	0.9794
391.5	25.55	0.107	A	0.9794
384.4	26.02	1.81	A	0.9794
384	26.04	0.422	A	0.9794
382.3	26.15	1.87	A	0.9794
374.7	26.69	0.916	A	0.9794
368.8	27.12	0.709	A	0.9794
361.4	27.67	2.25	A	0.9794
350.9	28.5	7.12	A	0.9794
343.2	29.14	2.54	A	0.9794
332.9	30.04	0.869	A	0.9794
326.7	30.61	6.57	A	0.9794
318.5	31.39	0.191	A	0.9794
315.4	31.7	12.2	A	0.9794
308.7	32.39	3.39	A	0.9794
295.6	33.83	0.225	A	0.9794
289.9	34.5	0.453	A	0.9794
283.8	35.23	2.82	A	0.9794
272.8	36.65	10.2	A	0.9794
261.9	38.18	3.85	A	0.9794
256.8	38.94	0.301	A	0.9794
247.8	40.36	2.84	A	0.9794
240.8	41.54	3.03	A	0.9794
231	43.3	0.109	A	0.9794
230.4	43.41	2.84	A	0.9794
222.8	44.89	1.35	A	0.9794
216.5	46.19	0.313	A	0.9794
195	51.28	5.55	A	0.9794
181.9	54.97	0.942	A	0.9794
153.8	65.03	0.213	A	0.9794
143.7	69.58	0.278	A	0.9794
133.5	74.92	0.0665	A	0.9794
128.3	77.93	0.0089	A	0.9794
122.6	81.56	0.314	A	0.9794
109.9	90.99	0.609	A	0.9794
96.51	103.6	0.751	A	0.9794
86.61	115.5	0.773	A	0.9794
67.57	148	1.16	A	0.9794
52.72	189.7	4.77	A	0.9794
41.87	238.9	0.288	A	0.9794
39.18	255.2	0.48	A	0.9794
26.37	379.2	0.804	A	0.9794
14.75	677.9	0.913	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