NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3117	3.208	0	A	0.9597
3117	3.208	119.7	B₂	0.9597
3114	3.211	123.6	B₁	0.9597
3114	3.211	0	A	0.9597
3113	3.212	0.7006	B₃	0.9597
3113	3.213	18.09	B₂	0.9597
3110	3.216	0.075	B₁	0.9597
3110	3.216	0.2473	B₃	0.9597
3097	3.229	0	A	0.9597
3096	3.23	3.529	B₂	0.9597
3095	3.231	0.0355	B₁	0.9597
3093	3.233	0	A	0.9597
3092	3.235	0.0548	B₃	0.9597
3091	3.235	1.679	B₂	0.9597
3085	3.241	4.364	B₁	0.9597
3085	3.241	0.0162	B₃	0.9597
3065	3.263	0	A	0.9597
3065	3.263	85.7	B₁	0.9597
3064	3.264	65.34	B₂	0.9597
3064	3.264	1.081	B₃	0.9597
3063	3.265	0	A	0.9597
3063	3.265	0.0446	B₁	0.9597
1610	6.212	0	A	0.9691
1607	6.221	0.7726	B₁	0.9691
1607	6.222	6.733	B₂	0.9691
1605	6.229	0	A	0.9691
1601	6.246	0.4245	B₃	0.9691
1600	6.251	17	B₁	0.9691
1599	6.252	13.11	B₂	0.9691
1598	6.257	0	A	0.9691
1595	6.27	0.1722	B₃	0.9691
1595	6.271	18.1	B₁	0.9691
1591	6.284	15.09	B₂	0.9691
1588	6.297	0.0858	B₃	0.9691
1586	6.303	0	A	0.9691
1574	6.355	1.805	B₁	0.9691
1564	6.395	0.0061	B₃	0.9691
1552	6.445	1.243	B₂	0.9691
1546	6.467	3.802	B₁	0.9691
1539	6.499	0.061	B₃	0.9691
1520	6.577	0.0768	B₂	0.9691
1520	6.578	0	A	0.9691
1498	6.674	0	A	0.9691
1497	6.68	0.0505	B₃	0.9691
1493	6.696	14.94	B₁	0.9691
1485	6.736	0.039	B₃	0.9691
1477	6.769	0.4606	B₂	0.9691
1466	6.819	0	A	0.9691
1462	6.84	6.758	B₁	0.9691
1455	6.873	7.106	B₂	0.9691
1447	6.91	0.1709	B₃	0.9691
1446	6.916	13.81	B₂	0.9691
1443	6.931	0.0078	B₁	0.9691
1412	7.081	0	A	0.9691
1405	7.118	0.0028	B₃	0.9691
1405	7.118	6.841	B₁	0.9691
1401	7.136	0.432	B₃	0.9691
1401	7.137	0	A	0.9691
1397	7.16	6.358	B₂	0.9691
1380	7.246	0	A	0.9691
1378	7.259	3.12	B₁	0.9691
1372	7.291	0.0005	B₃	0.9691
1364	7.33	0.7297	B₂	0.9691
1361	7.345	78.61	B₁	0.9691
1356	7.373	0	A	0.9691
1343	7.447	3.102	B₂	0.9691
1340	7.462	0	A	0.9691
1340	7.462	0.0058	B₃	0.9691
1340	7.465	0	B₁	0.9691
1339	7.466	0.1071	B₂	0.9691
1333	7.502	0	A	0.9691
1325	7.55	38.18	B₂	0.9691
1324	7.553	1.66	B₁	0.9691
1321	7.571	0.0012	B₃	0.9691
1316	7.598	0.0393	B₃	0.9691
1315	7.607	0	A	0.9691
1306	7.659	3.67	B₂	0.9691
1298	7.707	5.533	B₁	0.9691
1288	7.764	2.644	B₁	0.9691
1286	7.779	4.896	B₂	0.9691
1283	7.797	0	A	0.9691
1267	7.893	0.0236	B₃	0.9691
1258	7.947	0	A	0.9691
1247	8.02	0.0511	B₃	0.9691
1243	8.043	7.621	B₂	0.9691
1239	8.071	0	A	0.9691
1236	8.088	5.379	B₂	0.9691
1223	8.176	0.7809	B₂	0.9691
1220	8.197	2.479	B₁	0.9691
1219	8.205	0	A	0.9691
1219	8.206	0.0542	B₃	0.9691
1207	8.282	0.7004	B₂	0.9691
1207	8.285	0.0083	B₃	0.9691
1190	8.403	0.0314	B₃	0.9691
1176	8.503	0.1092	B₁	0.9691
1168	8.564	0.2175	B₂	0.9691
1167	8.568	0	A	0.9691
1160	8.618	0	B₃	0.9691
1142	8.753	0	A	0.9691
1141	8.767	0.3617	B₂	0.9691
1134	8.817	14.9	B₁	0.9691
1128	8.866	8.49	B₁	0.9691
1110	9.006	1.476	B₂	0.9691
1101	9.083	0.1526	B₃	0.9691
1099	9.101	0	A	0.9691
1096	9.121	2.853	B₁	0.9691
1090	9.176	10.1	B₂	0.9691
1087	9.202	0	A	0.9691
1086	9.212	0.0231	B₃	0.9691
1077	9.284	0	A	0.9794
1070	9.347	0.5044	B₁	0.9794
1009	9.911	0	A	0.9794
1006	9.944	1.892	B₁	0.9794
985.4	10.15	0.0335	B₁	0.9794
981.2	10.19	0.6986	B₂	0.9794
946.7	10.56	0.018	B₂	0.9794
945.6	10.58	0.7667	B₃	0.9794
942.4	10.61	0	A	0.9794
939.4	10.65	0.0475	B₁	0.9794
936.8	10.67	0.0194	B₃	0.9794
934.3	10.7	0.0423	B₂	0.9794
932	10.73	0.0224	B₃	0.9794
922.9	10.84	0	A	0.9794
908.8	11	0	A	0.9794
908.3	11.01	0.5411	B₂	0.9794
879	11.38	0.0058	B₁	0.9794
877.2	11.4	0	A	0.9794
875.7	11.42	0.1822	B₁	0.9794
874.4	11.44	0	A	0.9794
871.5	11.47	0.0121	B₃	0.9794
865.7	11.55	0.0469	B₃	0.9794
859.7	11.63	0.475	B₂	0.9794
856.4	11.68	0.3189	B₂	0.9794
853.8	11.71	0.3463	B₁	0.9794
850.8	11.75	0	A	0.9794
836.8	11.95	0.8463	B₂	0.9794
812.5	12.31	0.028	B₃	0.9794
806.6	12.4	0.4714	B₂	0.9794
806	12.41	4.798	B₃	0.9794
805.1	12.42	1.567	B₃	0.9794
801.6	12.47	1.765	B₁	0.9794
800.4	12.49	9.33	B₁	0.9794
797.2	12.54	23.61	B₃	0.9794
789.3	12.67	0	A	0.9794
785.5	12.73	0.6714	B₁	0.9794
777.3	12.87	1.201	B₂	0.9794
774.7	12.91	213.2	B₃	0.9794
773.9	12.92	0	A	0.9794
743.2	13.46	0.0178	B₁	0.9794
732	13.66	1.224	B₂	0.9794
728.1	13.73	13.97	B₃	0.9794
725.9	13.78	0	A	0.9794
720.5	13.88	0.6597	B₁	0.9794
720.3	13.88	0.2312	B₂	0.9794
717.5	13.94	0.4339	B₂	0.9794
709.7	14.09	1.848	B₃	0.9794
709.2	14.1	0.5729	B₂	0.9794
708.8	14.11	0	A	0.9794
700.2	14.28	0.0286	B₃	0.9794
699.9	14.29	1.451	B₁	0.9794
696.9	14.35	0	A	0.9794
675.3	14.81	0.0048	B₁	0.9794
659.9	15.15	5.457	B₂	0.9794
652	15.34	0.034	B₃	0.9794
651.5	15.35	0	A	0.9794
649.2	15.4	0	A	0.9794
643.8	15.53	0.0878	B₂	0.9794
639	15.65	0.0004	B₁	0.9794
627.1	15.95	0	A	0.9794
624.1	16.02	7.765	B₁	0.9794
617.3	16.2	0.0097	B₃	0.9794
616.6	16.22	1.817	B₁	0.9794
614.1	16.28	1.345	B₂	0.9794
614	16.29	0.0083	B₃	0.9794
606.3	16.49	0.005	B₃	0.9794
605.1	16.52	0.0682	B₂	0.9794
595.7	16.79	0.3824	B₁	0.9794
586.1	17.06	0	A	0.9794
585	17.09	0.0232	B₃	0.9794
577	17.33	0	A	0.9794
566.3	17.66	0.0438	B₂	0.9794
557.8	17.93	0.0901	B₃	0.9794
556.8	17.96	0.0001	B₂	0.9794
547.7	18.26	0.0738	B₃	0.9794
546.2	18.31	0	A	0.9794
538.8	18.56	0.1591	B₁	0.9794
538.2	18.58	0.0004	B₂	0.9794
535.6	18.67	1.342	B₃	0.9794
533.8	18.73	0.1111	B₂	0.9794
527.8	18.95	0.0242	B₃	0.9794
527.7	18.95	8.22	B₁	0.9794
520.8	19.2	2.506	B₂	0.9794
511.1	19.57	0	A	0.9794
488.6	20.47	0.4089	B₁	0.9794
485	20.62	0.0426	B₂	0.9794
475.6	21.03	0.6907	B₁	0.9794
471.7	21.2	0.0276	B₂	0.9794
469.4	21.3	0.1203	B₃	0.9794
468.4	21.35	0.0356	B₃	0.9794
465.6	21.48	0	A	0.9794
424.8	23.54	0	A	0.9794
416.4	24.01	0.5862	B₁	0.9794
414.2	24.14	0	B₂	0.9794
392.9	25.45	0.0915	B₁	0.9794
386.3	25.89	0	A	0.9794
377.9	26.46	0.1943	B₃	0.9794
364.9	27.4	0.0001	B₂	0.9794
363	27.55	0.0026	B₂	0.9794
362.1	27.61	0.0132	B₃	0.9794
333.8	29.96	0.1526	B₃	0.9794
329.3	30.37	0.0419	B₁	0.9794
328.2	30.47	0.1356	B₃	0.9794
325.6	30.71	0.01	B₂	0.9794
325.3	30.74	0	A	0.9794
318.8	31.37	0	A	0.9794
288.9	34.62	2.016	B₃	0.9794
286.4	34.92	0.3463	B₁	0.9794
282.8	35.37	0.0004	B₁	0.9794
281.9	35.47	0	A	0.9794
276.8	36.13	0.0099	B₂	0.9794
261.7	38.22	0.0655	B₂	0.9794
230	43.47	0.0059	B₃	0.9794
223	44.85	0	A	0.9794
205.3	48.71	0	A	0.9794
198.1	50.49	1.52	B₃	0.9794
190.8	52.4	0.0004	B₁	0.9794
175.1	57.1	0.391	B₂	0.9794
131.6	75.96	0.0451	B₁	0.9794
128.5	77.82	0	A	0.9794
120.8	82.75	0.0026	B₂	0.9794
113.2	88.34	0.3802	B₃	0.9794
111.1	90.04	0	A	0.9794
110.4	90.55	0.006	B₁	0.9794
101.3	98.74	0.0457	B₂	0.9794
68.8	145.4	1.754	B₃	0.9794
32.2	310.6	0.086	B₃	0.9794
31.86	313.9	0.0017	B₁	0.9794
14.57	686.6	0.0035	B₂	0.9794
11.96	836.1	0	A	0.9794
7.762	1288	0.0021	B₃	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