NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.179	10.64	A	0.9597
3115	3.21	50.61	A	0.9597
3112	3.213	52.97	A	0.9597
3111	3.214	26.66	A	0.9597
3110	3.215	10.02	A	0.9597
3110	3.216	48.2	A	0.9597
3108	3.218	5.098	A	0.9597
3097	3.229	13.06	A	0.9597
3095	3.231	0.3756	A	0.9597
3094	3.232	4.743	A	0.9597
3092	3.234	1.16	A	0.9597
3090	3.237	2.258	A	0.9597
3089	3.237	1.222	A	0.9597
3084	3.243	7.108	A	0.9597
3084	3.243	1.781	A	0.9597
3073	3.254	34.68	A	0.9597
3073	3.254	44.31	A	0.9597
3064	3.264	38.39	A	0.9597
3063	3.265	29.12	A	0.9597
3062	3.265	4.593	A	0.9597
3059	3.269	0.614	A	0.9597
3059	3.269	0.8523	A	0.9597
1615	6.191	0.5878	A	0.9691
1615	6.192	0.9488	A	0.9691
1607	6.224	0.4369	A	0.9691
1605	6.232	8.893	A	0.9691
1602	6.241	18.14	A	0.9691
1602	6.243	9.342	A	0.9691
1598	6.257	5.735	A	0.9691
1595	6.272	10.68	A	0.9691
1593	6.278	1.279	A	0.9691
1587	6.3	1.635	A	0.9691
1585	6.308	0.9563	A	0.9691
1580	6.328	0.1978	A	0.9691
1564	6.392	1.093	A	0.9691
1548	6.461	1.056	A	0.9691
1541	6.487	5.169	A	0.9691
1529	6.539	3.542	A	0.9691
1501	6.662	0.7394	A	0.9691
1498	6.677	1.944	A	0.9691
1489	6.718	5.301	A	0.9691
1487	6.726	0.037	A	0.9691
1478	6.767	16.5	A	0.9691
1476	6.777	1.803	A	0.9691
1464	6.831	10.15	A	0.9691
1452	6.888	9.874	A	0.9691
1450	6.895	19.62	A	0.9691
1436	6.965	24.46	A	0.9691
1419	7.049	2.052	A	0.9691
1413	7.075	24.17	A	0.9691
1396	7.164	6.147	A	0.9691
1395	7.171	13	A	0.9691
1378	7.259	32.48	A	0.9691
1367	7.314	3.294	A	0.9691
1361	7.349	0.3292	A	0.9691
1356	7.376	1.213	A	0.9691
1352	7.397	0.3165	A	0.9691
1344	7.441	5.488	A	0.9691
1339	7.471	0.5102	A	0.9691
1337	7.482	1.95	A	0.9691
1332	7.51	4.249	A	0.9691
1326	7.542	6.163	A	0.9691
1319	7.582	1.235	A	0.9691
1316	7.598	1.711	A	0.9691
1315	7.607	3.631	A	0.9691
1300	7.69	2.228	A	0.9691
1296	7.715	2.562	A	0.9691
1281	7.809	1.849	A	0.9691
1278	7.823	1.06	A	0.9691
1271	7.867	3.886	A	0.9691
1262	7.921	1.808	A	0.9691
1256	7.959	6.321	A	0.9691
1253	7.981	0.6703	A	0.9691
1242	8.053	1.352	A	0.9691
1238	8.08	0.8807	A	0.9691
1230	8.127	1.48	A	0.9691
1219	8.205	0.2657	A	0.9691
1212	8.254	1.088	A	0.9691
1211	8.259	0.1325	A	0.9691
1191	8.394	1.273	A	0.9691
1175	8.512	1.901	A	0.9691
1170	8.545	1.787	A	0.9691
1167	8.572	0.2142	A	0.9691
1162	8.609	1.6	A	0.9691
1141	8.765	1.001	A	0.9691
1134	8.821	0.0028	A	0.9691
1125	8.891	0.999	A	0.9691
1119	8.937	5.837	A	0.9691
1112	8.995	0.6501	A	0.9691
1104	9.059	1.512	A	0.9691
1091	9.164	0.0114	A	0.9691
1084	9.225	2.317	A	0.9691
1072	9.328	2.131	A	0.9794
1070	9.348	4.028	A	0.9794
1066	9.383	2.128	A	0.9794
1052	9.503	0.6364	A	0.9794
1037	9.64	2.209	A	0.9794
1006	9.936	0.2479	A	0.9794
1006	9.943	1.291	A	0.9794
990.4	10.1	0.65	A	0.9794
957.6	10.44	0.0069	A	0.9794
956.3	10.46	0.0096	A	0.9794
944.4	10.59	0.1895	A	0.9794
940.5	10.63	0.4168	A	0.9794
934.8	10.7	0.0128	A	0.9794
923.5	10.83	0.5719	A	0.9794
919.8	10.87	0.0416	A	0.9794
913.3	10.95	1.021	A	0.9794
906.3	11.03	0.0377	A	0.9794
895.9	11.16	0.3506	A	0.9794
893.2	11.2	0.0072	A	0.9794
877.1	11.4	1.217	A	0.9794
873.2	11.45	0.0138	A	0.9794
863.5	11.58	0.3136	A	0.9794
855	11.7	0.0657	A	0.9794
850.9	11.75	0.8449	A	0.9794
846.4	11.81	0.5746	A	0.9794
844.2	11.85	0.008	A	0.9794
828.8	12.06	4.877	A	0.9794
817.5	12.23	7.415	A	0.9794
804.1	12.44	4.37	A	0.9794
800.1	12.5	0.1295	A	0.9794
797.2	12.54	5.942	A	0.9794
794.5	12.59	31.63	A	0.9794
784.9	12.74	42.34	A	0.9794
780.3	12.82	39.95	A	0.9794
779	12.84	1.1	A	0.9794
763.9	13.09	0.2117	A	0.9794
757.4	13.2	24.32	A	0.9794
753.5	13.27	53.72	A	0.9794
747.5	13.38	17.54	A	0.9794
741	13.5	29.51	A	0.9794
735.8	13.59	0.5257	A	0.9794
729.1	13.72	1.109	A	0.9794
727.9	13.74	0.0797	A	0.9794
727.2	13.75	0.1567	A	0.9794
723.9	13.81	0.0393	A	0.9794
718.3	13.92	0.0489	A	0.9794
709.4	14.1	0.2486	A	0.9794
708.9	14.11	0.88	A	0.9794
695.6	14.38	1.093	A	0.9794
670.1	14.92	1.737	A	0.9794
668.9	14.95	0.5493	A	0.9794
653.9	15.29	0.2958	A	0.9794
649.6	15.39	1.025	A	0.9794
644.3	15.52	4.545	A	0.9794
631.5	15.84	0.0548	A	0.9794
628.8	15.9	4.045	A	0.9794
617.3	16.2	5.051	A	0.9794
616.1	16.23	2.09	A	0.9794
615.4	16.25	0.2659	A	0.9794
609.5	16.41	2.302	A	0.9794
595.7	16.79	0.7669	A	0.9794
588.2	17	0.3959	A	0.9794
576.9	17.33	0.2162	A	0.9794
569.7	17.55	0.804	A	0.9794
553.1	18.08	0.7564	A	0.9794
551.7	18.12	2.676	A	0.9794
541.8	18.46	1.01	A	0.9794
537.2	18.61	6.962	A	0.9794
536.1	18.65	0.3322	A	0.9794
524.5	19.07	0.1962	A	0.9794
500.7	19.97	0.0237	A	0.9794
494	20.24	1.929	A	0.9794
491.2	20.36	0.1458	A	0.9794
488.4	20.48	2.794	A	0.9794
476.9	20.97	1.696	A	0.9794
475	21.05	0.4408	A	0.9794
456.7	21.9	0.0349	A	0.9794
446.8	22.38	2.259	A	0.9794
436.5	22.91	0.5332	A	0.9794
435.3	22.97	0.4395	A	0.9794
422.3	23.68	0.1275	A	0.9794
413.9	24.16	1.892	A	0.9794
392.5	25.48	0.143	A	0.9794
364.6	27.42	0.0508	A	0.9794
363.6	27.5	0.07	A	0.9794
351.4	28.46	0.0529	A	0.9794
331.5	30.17	0.3044	A	0.9794
329.9	30.31	0.0826	A	0.9794
317	31.54	0.1236	A	0.9794
312.4	32.01	0.1041	A	0.9794
300.7	33.25	0.0972	A	0.9794
287.7	34.76	0.2285	A	0.9794
283.6	35.26	0.0131	A	0.9794
270.4	36.98	0.0064	A	0.9794
263.8	37.91	0.1409	A	0.9794
232.2	43.06	0.005	A	0.9794
211	47.4	0.055	A	0.9794
192.6	51.91	0.0889	A	0.9794
189.1	52.88	0.2078	A	0.9794
155	64.52	1.102	A	0.9794
127.2	78.62	0.4375	A	0.9794
122	81.99	0.9908	A	0.9794
116.9	85.57	0.0286	A	0.9794
110.7	90.31	0.2869	A	0.9794
100.6	99.37	0.1371	A	0.9794
78.28	127.7	0.5769	A	0.9794
69.58	143.7	0.0598	A	0.9794
55.44	180.4	0.1062	A	0.9794
30.28	330.2	0.0636	A	0.9794
20.55	486.5	0.0423	A	0.9794
9.148	1093	0.0002	A	0.9794
4.521	2212	0.0001	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:

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