NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3122	3.203	0.276	A₁	0.9597
3122	3.203	37.5	B₂	0.9597
3112	3.213	14.7	A₁	0.9597
3112	3.213	5.38	B₂	0.9597
3104	3.222	0.114	A₁	0.9597
3104	3.222	1.8	B₂	0.9597
3098	3.228	1.14	A₁	0.9597
3098	3.228	1.67	B₂	0.9597
3092	3.234	0.499	A₁	0.9597
3092	3.234	7.32	B₂	0.9597
3090	3.236	10.4	A₁	0.9597
3090	3.236	9.27	B₂	0.9597
3090	3.236	1.3	A₁	0.9597
3089	3.238	5.48	A₁	0.9597
3083	3.244	0.0064	A₁	0.9597
3083	3.244	0.0459	B₂	0.9597
3078	3.249	0.848	B₂	0.9597
3077	3.25	0.058	A₁	0.9597
3077	3.25	0.0015	B₂	0.9597
3076	3.251	0.401	B₂	0.9597
3071	3.256	1.54	A₁	0.9597
3071	3.256	2.4	B₂	0.9597
1609	6.216	133	A₁	0.9691
1606	6.228	13.4	B₂	0.9691
1602	6.241	103	A₁	0.9691
1599	6.253	16.7	A₁	0.9691
1599	6.255	99.8	B₂	0.9691
1592	6.283	49.4	B₂	0.9691
1588	6.298	15.6	B₂	0.9691
1584	6.314	1.26e+3	A₁	0.9691
1578	6.335	5.99	A₁	0.9691
1568	6.377	97.8	B₂	0.9691
1563	6.396	60.7	A₁	0.9691
1562	6.403	208	B₂	0.9691
1559	6.414	4.99	A₁	0.9691
1556	6.427	218	B₂	0.9691
1533	6.525	85	B₂	0.9691
1531	6.532	11.4	A₁	0.9691
1522	6.57	1.57	B₂	0.9691
1521	6.573	161	A₁	0.9691
1508	6.631	6.43	A₁	0.9691
1507	6.636	34.1	B₂	0.9691
1491	6.705	203	A₁	0.9691
1489	6.716	82	B₂	0.9691
1484	6.738	132	A₁	0.9691
1480	6.755	77.3	B₂	0.9691
1474	6.785	21	B₂	0.9691
1463	6.835	139	A₁	0.9691
1459	6.853	2.82	B₂	0.9691
1453	6.88	5.62	A₁	0.9691
1449	6.902	99.9	B₂	0.9691
1448	6.906	25.3	A₁	0.9691
1445	6.921	98.3	B₂	0.9691
1438	6.952	39.7	A₁	0.9691
1437	6.957	16.1	B₂	0.9691
1437	6.957	71.8	A₁	0.9691
1422	7.031	0.868	B₂	0.9691
1412	7.082	33.4	A₁	0.9691
1409	7.098	17.6	B₂	0.9691
1401	7.137	65	B₂	0.9691
1398	7.155	15.3	A₁	0.9691
1394	7.172	30.4	B₂	0.9691
1393	7.179	5.53	A₁	0.9691
1386	7.215	19.5	B₂	0.9691
1385	7.219	0.0249	A₁	0.9691
1383	7.232	3.55	A₁	0.9691
1380	7.246	3.87	B₂	0.9691
1371	7.293	4.99	A₁	0.9691
1367	7.315	79.6	A₁	0.9691
1362	7.342	54.8	B₂	0.9691
1358	7.366	35.8	A₁	0.9691
1350	7.409	86.3	A₁	0.9691
1341	7.455	87.4	B₂	0.9691
1338	7.472	50.4	A₁	0.9691
1334	7.497	480	A₁	0.9691
1334	7.499	586	B₂	0.9691
1321	7.571	0.401	A₁	0.9691
1315	7.603	261	B₂	0.9691
1295	7.722	68.9	B₂	0.9691
1291	7.743	0.472	A₁	0.9691
1288	7.765	16.7	A₁	0.9691
1287	7.773	510	B₂	0.9691
1281	7.805	1.07	B₂	0.9691
1276	7.838	15.1	B₂	0.9691
1272	7.864	122	A₁	0.9691
1267	7.892	32.4	A₁	0.9691
1255	7.965	0.261	A₁	0.9691
1247	8.021	4.85	B₂	0.9691
1241	8.058	236	A₁	0.9691
1226	8.158	94.9	B₂	0.9691
1215	8.231	92.3	A₁	0.9691
1213	8.241	1.52	B₂	0.9691
1203	8.312	45.3	A₁	0.9691
1199	8.341	41.7	B₂	0.9691
1187	8.427	0.431	A₁	0.9691
1182	8.461	0.149	A₁	0.9691
1179	8.483	1.88	B₂	0.9691
1178	8.492	1.92	A₁	0.9691
1172	8.536	0.0183	B₂	0.9691
1162	8.604	1.13	A₁	0.9691
1149	8.703	14.5	B₂	0.9691
1149	8.707	43.7	A₁	0.9691
1134	8.82	89.3	B₂	0.9691
1124	8.9	4.04	A₁	0.9691
1115	8.972	2.82	A₁	0.9691
1103	9.068	29.9	B₂	0.9691
1093	9.153	22.2	A₁	0.9691
1081	9.25	0.0941	B₂	0.9794
1077	9.287	57	B₂	0.9691
1068	9.365	12.4	A₁	0.9794
1066	9.381	0.532	A₁	0.9794
1058	9.452	60.6	B₂	0.9794
1033	9.679	32.6	B₂	0.9794
1031	9.698	4.35	A₁	0.9794
993.9	10.06	20	A₁	0.9794
990.4	10.1	0	A₂	0.9794
990.4	10.1	0.133	B₁	0.9794
989.4	10.11	27.5	B₂	0.9794
986.6	10.14	34.8	B₂	0.9794
982.2	10.18	0	A₂	0.9794
980.2	10.2	0.143	B₁	0.9794
974.3	10.26	0	A₂	0.9794
973.2	10.28	0	A₂	0.9794
944	10.59	8.45	B₁	0.9794
943.3	10.6	0	A₂	0.9794
939.7	10.64	1.28	A₁	0.9794
933.7	10.71	0.194	B₂	0.9794
925.3	10.81	66.4	B₁	0.9794
912.9	10.95	0	A₂	0.9794
905.3	11.05	33.5	B₁	0.9794
898.4	11.13	0.014	A₁	0.9794
890	11.24	0	A₂	0.9794
878	11.39	56.2	B₁	0.9794
875.8	11.42	0	A₂	0.9794
867.6	11.53	40	B₂	0.9794
857.3	11.66	0	A₂	0.9794
857.3	11.66	4.08	B₁	0.9794
848.5	11.78	4.7	B₂	0.9794
840.5	11.9	21	B₂	0.9794
831.2	12.03	0.195	A₁	0.9794
829.7	12.05	4.15	B₁	0.9794
825.2	12.12	1	B₂	0.9794
820.6	12.19	0.418	A₁	0.9794
820.1	12.19	3.18	B₁	0.9794
809.5	12.35	0	A₂	0.9794
803.2	12.45	22.2	B₁	0.9794
788.7	12.68	0.447	A₁	0.9794
783.2	12.77	1.12	B₂	0.9794
762.6	13.11	66.6	B₁	0.9794
762.6	13.11	0	A₂	0.9794
745.3	13.42	0	A₂	0.9794
745.1	13.42	2.39	A₁	0.9794
738.8	13.54	9.32	B₁	0.9794
734.9	13.61	0.019	B₂	0.9794
732.9	13.64	0	A₂	0.9794
722.3	13.84	0	A₂	0.9794
720.1	13.89	0.224	B₂	0.9794
719.9	13.89	0.21	B₁	0.9794
716.6	13.96	0	A₂	0.9794
700.9	14.27	1.09	A₁	0.9794
696.3	14.36	0.443	B₁	0.9794
681.8	14.67	0	A₂	0.9794
679.7	14.71	0.0763	B₁	0.9794
670.5	14.91	6.3	B₁	0.9794
670.3	14.92	0.481	B₂	0.9794
668.4	14.96	0	A₂	0.9794
663.7	15.07	1.29	A₁	0.9794
644.9	15.51	2.46	B₂	0.9794
644.6	15.51	1.8	A₁	0.9794
634.7	15.76	0	A₂	0.9794
633.3	15.79	7.58	A₁	0.9794
633.1	15.8	10.7	B₂	0.9794
630.3	15.87	11.7	B₁	0.9794
624.3	16.02	24.6	B₂	0.9794
610.3	16.39	2.38	A₁	0.9794
606	16.5	34.4	B₂	0.9794
603.9	16.56	1.76	B₁	0.9794
598.8	16.7	0	A₂	0.9794
593.2	16.86	1.84	B₁	0.9794
591	16.92	0.784	A₁	0.9794
587.2	17.03	0	A₂	0.9794
586.8	17.04	6.23	B₂	0.9794
571	17.51	0	A₂	0.9794
569.5	17.56	0.403	B₁	0.9794
564.1	17.73	3.14	B₂	0.9794
559.4	17.88	7.54	B₁	0.9794
559.1	17.89	0	A₂	0.9794
550.5	18.17	0	A₂	0.9794
547.8	18.26	0.864	B₁	0.9794
544.7	18.36	4.38	A₁	0.9794
538.5	18.57	0.227	A₁	0.9794
533.7	18.74	0.189	A₁	0.9794
532.7	18.77	0	B₁	0.9794
523.4	19.11	0	A₂	0.9794
522.8	19.13	8.42	B₂	0.9794
510.5	19.59	0.152	A₁	0.9794
494.4	20.23	8.72	B₂	0.9794
483	20.7	3.54	B₂	0.9794
465.2	21.5	3.81	B₁	0.9794
464.9	21.51	0	A₂	0.9794
458.2	21.82	0	A₂	0.9794
442.2	22.61	3.28	B₁	0.9794
441.1	22.67	2.1	A₁	0.9794
440.1	22.72	0.904	B₂	0.9794
439.8	22.74	0	A₂	0.9794
416.8	23.99	3.13	B₂	0.9794
395.6	25.28	0.0034	A₁	0.9794
393.6	25.41	0	A₂	0.9794
391.2	25.56	0.0003	B₁	0.9794
382.1	26.17	13	B₂	0.9794
378.7	26.41	0.26	B₁	0.9794
372.9	26.81	0	A₂	0.9794
366	27.32	4.93	B₂	0.9794
363	27.55	0	A₂	0.9794
357.4	27.98	0.0025	B₁	0.9794
349.9	28.58	0	A₂	0.9794
330.2	30.29	0.278	A₁	0.9794
317.8	31.47	0	A₂	0.9794
303.9	32.91	0.362	B₁	0.9794
295.6	33.83	0.632	A₁	0.9794
278.5	35.91	2.15	B₂	0.9794
274.1	36.48	0.0017	A₁	0.9794
272.2	36.74	0	A₂	0.9794
268.1	37.29	2.74	B₁	0.9794
251.1	39.83	0	A₂	0.9794
250.3	39.95	0.213	B₁	0.9794
233	42.91	1.11	B₁	0.9794
226.1	44.24	0.0004	A₁	0.9794
217.3	46.02	0.339	B₁	0.9794
206.5	48.43	0	A₂	0.9794
204.4	48.92	0.159	B₂	0.9794
187.4	53.36	9.56	B₂	0.9794
179.9	55.6	0	A₂	0.9794
169	59.18	1.19	B₁	0.9794
151	66.23	0.268	A₁	0.9794
137	72.98	0.516	B₁	0.9794
133	75.19	0	A₂	0.9794
111.3	89.85	0	A₂	0.9794
107.5	93.02	0.09	B₁	0.9794
72.4	138.1	0	A₂	0.9794
66.08	151.3	0.0429	B₁	0.9794
57.21	174.8	0	A₂	0.9794
52.38	190.9	4.35	B₁	0.9794
41.77	239.4	1.05	B₁	0.9794
21.62	462.6	0.134	B₁	0.9794
19.96	501	0	A₂	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