NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3092	3.234	50.9	A₁	0.9597
3092	3.234	120.2	B₂	0.9597
3072	3.255	1.097	A₁	0.9597
3072	3.255	14.99	B₂	0.9597
3053	3.275	112.1	A₁	0.9597
3052	3.277	252.6	A₁	0.9597
3051	3.278	201.1	B₂	0.9597
3051	3.278	4.29	A₁	0.9597
3041	3.288	100.7	B₂	0.9597
3041	3.288	5.565	A₁	0.9597
3039	3.291	3.265	B₂	0.9597
3038	3.292	49.88	A₁	0.9597
3035	3.295	6.647	B₂	0.9597
3035	3.295	18.93	A₁	0.9597
3033	3.297	19.76	B₂	0.9597
3032	3.298	0.956	B₂	0.9597
3032	3.298	56.9	A₁	0.9597
3030	3.3	0.0352	B₂	0.9597
3029	3.301	4.526	A₁	0.9597
3028	3.302	1.033	B₂	0.9597
1621	6.167	0.4838	A₁	0.9691
1614	6.196	13.39	A₁	0.9691
1609	6.215	4.661	B₂	0.9691
1601	6.248	4.651	B₂	0.9691
1599	6.255	50.97	A₁	0.9691
1597	6.26	90.24	A₁	0.9691
1595	6.269	151.1	B₂	0.9691
1584	6.311	165.7	A₁	0.9691
1574	6.355	55.87	B₂	0.9691
1571	6.366	0.9243	B₂	0.9691
1566	6.384	2.363	A₁	0.9691
1560	6.412	0.8864	B₂	0.9691
1549	6.455	9.028	A₁	0.9691
1540	6.493	35.33	B₂	0.9691
1529	6.541	1.811	A₁	0.9691
1528	6.543	1.518	B₂	0.9691
1513	6.608	43.71	A₁	0.9691
1511	6.62	34.83	B₂	0.9691
1501	6.664	0.3339	B₂	0.9691
1496	6.686	47.31	A₁	0.9691
1482	6.748	0.2363	A₁	0.9691
1482	6.749	16.35	B₂	0.9691
1479	6.764	8.535	B₂	0.9691
1477	6.77	0.0012	A₁	0.9691
1464	6.83	0.0452	B₂	0.9691
1455	6.874	0.5444	A₁	0.9691
1451	6.893	5.073	B₂	0.9691
1446	6.915	4.546	A₁	0.9691
1441	6.941	81.64	B₂	0.9691
1437	6.958	8.546	A₁	0.9691
1436	6.962	0.0711	B₂	0.9691
1422	7.032	1.03	B₂	0.9691
1413	7.079	0.6652	A₁	0.9691
1410	7.093	0.5026	A₁	0.9691
1405	7.118	0.1267	B₂	0.9691
1403	7.127	0.0428	B₂	0.9691
1398	7.156	48.1	A₁	0.9691
1392	7.181	1.055	A₁	0.9691
1392	7.186	3.773	B₂	0.9691
1388	7.205	0.0999	A₁	0.9691
1383	7.228	11.41	B₂	0.9691
1382	7.237	5.203	A₁	0.9691
1373	7.281	65.3	A₁	0.9691
1373	7.284	4.392	B₂	0.9691
1369	7.307	18.78	B₂	0.9691
1364	7.334	0.0713	A₁	0.9691
1356	7.376	22.15	B₂	0.9691
1352	7.394	43.71	A₁	0.9691
1345	7.433	6.644	A₁	0.9691
1341	7.459	6.234	B₂	0.9691
1336	7.485	0.2141	A₁	0.9691
1331	7.515	27.61	A₁	0.9691
1325	7.547	286.1	B₂	0.9691
1321	7.568	16.92	A₁	0.9691
1317	7.594	0.0424	B₂	0.9691
1303	7.676	7.579	B₂	0.9691
1300	7.694	524.6	A₁	0.9691
1289	7.759	81.02	A₁	0.9691
1287	7.772	25.59	A₁	0.9691
1277	7.829	38.48	B₂	0.9691
1271	7.867	245.3	A₁	0.9691
1266	7.9	34.18	B₂	0.9691
1261	7.931	45.48	A₁	0.9691
1259	7.94	2.564	B₂	0.9691
1249	8.004	137.8	A₁	0.9691
1243	8.048	83.09	B₂	0.9691
1238	8.08	1.309	A₁	0.9691
1221	8.19	17.32	B₂	0.9691
1214	8.24	3.181	A₁	0.9691
1210	8.266	85.08	B₂	0.9691
1201	8.327	17.15	A₁	0.9691
1187	8.424	17.63	B₂	0.9691
1182	8.463	26.3	A₁	0.9691
1170	8.545	1.7	A₁	0.9691
1160	8.62	5.82	B₂	0.9691
1157	8.642	6.976	A₁	0.9691
1153	8.673	19.95	B₂	0.9691
1151	8.691	1.263	A₁	0.9691
1148	8.712	1.22	A₁	0.9691
1147	8.716	7.704	B₂	0.9691
1138	8.788	100.2	B₂	0.9691
1126	8.878	1.682	A₁	0.9691
1116	8.957	2.009	A₁	0.9691
1101	9.086	1.127	B₂	0.9691
1097	9.114	0.4995	A₁	0.9691
1087	9.196	5.019	B₂	0.9691
1066	9.379	0.4917	A₁	0.9794
1056	9.465	3.149	B₂	0.9794
1033	9.685	1.321	A₁	0.9794
1022	9.789	0.0479	B₂	0.9794
1007	9.929	0.7688	A₁	0.9794
990.2	10.1	5.902	B₂	0.9794
985	10.15	0.0678	B₂	0.9794
959.5	10.42	0.1357	A₁	0.9794
935.1	10.69	0	A₂	0.9794
926.7	10.79	0	A₂	0.9794
922.9	10.84	0.0944	B₁	0.9794
922.8	10.84	0	A₂	0.9794
917.3	10.9	2.919	B₂	0.9794
912.7	10.96	0.7024	B₁	0.9794
910.1	10.99	0	A₂	0.9794
893.8	11.19	0.7652	B₂	0.9794
888.9	11.25	0.0313	B₁	0.9794
887.6	11.27	0	A₂	0.9794
882.5	11.33	1.266	A₁	0.9794
861.3	11.61	86.34	B₁	0.9794
851	11.75	0.2008	A₁	0.9794
849.8	11.77	0	A₂	0.9794
848.8	11.78	0.113	B₂	0.9794
842.2	11.87	1.262	B₂	0.9794
831	12.03	111.5	B₁	0.9794
827.8	12.08	0	A₂	0.9794
827.2	12.09	1.012	A₁	0.9794
823.4	12.14	11.39	B₁	0.9794
822.3	12.16	0.3983	A₁	0.9794
800.6	12.49	3.278	B₁	0.9794
796.7	12.55	0	A₂	0.9794
793.8	12.6	0.5318	B₂	0.9794
791	12.64	0	A₂	0.9794
781.9	12.79	0.0599	B₁	0.9794
776.1	12.88	0.0039	A₁	0.9794
768.9	13.01	0	A₂	0.9794
768.1	13.02	0.3658	B₁	0.9794
762.2	13.12	0.1276	B₂	0.9794
762.1	13.12	19.97	B₁	0.9794
758.7	13.18	0	A₂	0.9794
744.2	13.44	1.852	B₂	0.9794
742.1	13.48	0	A₂	0.9794
737.6	13.56	0.0919	B₁	0.9794
736.9	13.57	0	A₂	0.9794
731	13.68	0	A₂	0.9794
729.7	13.7	2.619	B₁	0.9794
727.7	13.74	0.1317	B₂	0.9794
722.6	13.84	1.631	A₁	0.9794
720.8	13.87	1.371	B₁	0.9794
699.2	14.3	2.587	B₁	0.9794
691.8	14.46	0.2927	B₂	0.9794
687.6	14.54	0.0765	A₁	0.9794
677.9	14.75	0	A₂	0.9794
677	14.77	0.6678	B₂	0.9794
656.2	15.24	0	A₂	0.9794
655	15.27	0.0258	B₁	0.9794
648.4	15.42	1.494	A₁	0.9794
648.4	15.42	0.0003	B₂	0.9794
633.7	15.78	2.773	A₁	0.9794
626.8	15.95	0	A₂	0.9794
619.2	16.15	1.032	A₁	0.9794
617.2	16.2	5.03	B₂	0.9794
612	16.34	0	A₂	0.9794
606.6	16.49	0.1256	B₁	0.9794
604.6	16.54	1.757	B₂	0.9794
602.3	16.6	5.52	B₁	0.9794
600.2	16.66	0	A₂	0.9794
600	16.67	0.0297	A₁	0.9794
587.2	17.03	0	A₂	0.9794
584	17.12	0.1399	B₁	0.9794
582.6	17.16	4.306	B₁	0.9794
575.6	17.37	1.212	B₁	0.9794
574.3	17.41	0	A₂	0.9794
568.4	17.59	0.5606	B₂	0.9794
564.4	17.72	1.901	B₁	0.9794
563.5	17.75	3.096	A₁	0.9794
558.9	17.89	0	A₂	0.9794
556	17.99	0.1528	B₂	0.9794
548.2	18.24	0	A₂	0.9794
543.2	18.41	0.0342	B₂	0.9794
539.7	18.53	3.725	A₁	0.9794
529.1	18.9	0	A₂	0.9794
528.5	18.92	0.8256	B₁	0.9794
511.6	19.55	2.286	B₁	0.9794
508.7	19.66	12.78	A₁	0.9794
508.5	19.66	0.0026	B₂	0.9794
489.1	20.44	2.903	B₂	0.9794
484.7	20.63	3.397	B₂	0.9794
480.2	20.82	0.3575	A₁	0.9794
466.5	21.44	0	A₂	0.9794
462	21.65	0.0025	B₂	0.9794
450	22.22	0	A₂	0.9794
438.9	22.78	3.066	A₁	0.9794
435.2	22.98	3.522	A₁	0.9794
429.6	23.28	0.1532	B₁	0.9794
414.6	24.12	0.1683	B₂	0.9794
402.2	24.86	0	A₂	0.9794
400.3	24.98	0.9015	B₁	0.9794
388.3	25.75	0	A₂	0.9794
385.1	25.97	0.1388	B₁	0.9794
383.3	26.09	0	A₂	0.9794
375	26.66	0	A₂	0.9794
372.8	26.82	0.0122	A₁	0.9794
362.7	27.57	0	A₂	0.9794
352.1	28.4	6.939	B₂	0.9794
347.2	28.81	0.6448	B₁	0.9794
333.4	30	0.0125	A₁	0.9794
323	30.96	6.826	B₂	0.9794
320.4	31.21	0	A₂	0.9794
311.8	32.07	0.1049	B₁	0.9794
303.5	32.94	0.2167	B₁	0.9794
298.6	33.49	1.214	A₁	0.9794
280.7	35.63	0	A₂	0.9794
271.6	36.82	5.029	A₁	0.9794
254.4	39.31	0.0037	B₁	0.9794
247.5	40.41	0	A₂	0.9794
246.9	40.5	0.4571	B₁	0.9794
232	43.1	0.419	B₂	0.9794
224.7	44.51	0.2553	A₁	0.9794
222.5	44.95	1.522	B₁	0.9794
220	45.45	0	A₂	0.9794
196.5	50.9	14.93	B₂	0.9794
185	54.04	1.524	B₁	0.9794
172.3	58.05	0	A₂	0.9794
140.2	71.32	0.0017	B₁	0.9794
130	76.94	0	A₂	0.9794
117	85.46	0.0364	B₁	0.9794
113.1	88.4	0	A₂	0.9794
100.2	99.82	0.0129	B₁	0.9794
64.15	155.9	0.2054	B₁	0.9794
56.25	177.8	0	A₂	0.9794
53.55	186.7	0.2716	B₁	0.9794
29.38	340.3	0	A₂	0.9794
24.17	413.8	0.0325	B₁	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