NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3099	3.227	0.4738	A₁	0.9597
3099	3.227	0.2939	B₂	0.9597
3092	3.234	0.0763	A₁	0.9597
3092	3.235	9.471	B₂	0.9597
3090	3.236	9.25	A₁	0.9597
3090	3.236	3.018	B₂	0.9597
3089	3.238	0.5743	A₁	0.9597
3086	3.24	0.3938	B₂	0.9597
3085	3.241	0.0956	A₁	0.9597
3079	3.248	0.1585	A₁	0.9597
3079	3.248	0.024	B₂	0.9597
3077	3.25	0.0175	A₁	0.9597
3077	3.25	1.322	B₂	0.9597
3077	3.25	0.0093	A₁	0.9597
3077	3.25	0.06	B₂	0.9597
3073	3.254	0.9421	A₁	0.9597
3073	3.254	2.337	B₂	0.9597
3070	3.257	1.522	A₁	0.9597
1639	6.102	61.19	A₁	0.9691
1624	6.159	72.73	B₂	0.9691
1621	6.17	235	A₁	0.9691
1611	6.206	4.862	B₂	0.9691
1611	6.209	51.08	A₁	0.9691
1604	6.235	5.667	B₂	0.9691
1601	6.245	54.06	A₁	0.9691
1598	6.259	1.358	B₂	0.9691
1584	6.311	2.251	B₂	0.9691
1583	6.316	0.1655	A₁	0.9691
1571	6.365	15.5	A₁	0.9691
1567	6.382	16.61	B₂	0.9691
1553	6.441	0.1732	B₂	0.9691
1548	6.461	3.791	A₁	0.9691
1538	6.501	228.8	B₂	0.9691
1518	6.586	114.9	B₂	0.9691
1500	6.667	41.52	A₁	0.9691
1495	6.69	5.862	A₁	0.9691
1483	6.742	2.588	B₂	0.9691
1482	6.746	29.39	A₁	0.9691
1476	6.777	3.381	A₁	0.9691
1465	6.824	0.1421	B₂	0.9691
1465	6.827	56.78	A₁	0.9691
1459	6.852	0.8967	A₁	0.9691
1458	6.86	0.0308	B₂	0.9691
1453	6.882	6.105	B₂	0.9691
1449	6.903	0.7852	A₁	0.9691
1429	7	4.813	B₂	0.9691
1421	7.037	3.043	A₁	0.9691
1416	7.064	6.723	A₁	0.9691
1414	7.07	17.59	B₂	0.9691
1410	7.092	15.13	B₂	0.9691
1408	7.1	2.28	A₁	0.9691
1406	7.114	29.2	B₂	0.9691
1404	7.123	11.02	A₁	0.9691
1401	7.136	15.14	B₂	0.9691
1399	7.147	12.83	B₂	0.9691
1389	7.2	0.1481	A₁	0.9691
1387	7.21	13.66	B₂	0.9691
1377	7.264	6.947	B₂	0.9691
1368	7.31	56.88	A₁	0.9691
1361	7.349	18.8	A₁	0.9691
1360	7.351	128.8	B₂	0.9691
1356	7.375	150.5	B₂	0.9691
1355	7.378	46.51	A₁	0.9691
1323	7.559	0.6482	A₁	0.9691
1316	7.6	0.0218	B₂	0.9691
1311	7.629	1.837	A₁	0.9691
1297	7.712	2.545	A₁	0.9691
1296	7.714	53.58	B₂	0.9691
1285	7.783	11.55	B₂	0.9691
1283	7.795	44.51	A₁	0.9691
1277	7.832	20.54	B₂	0.9691
1273	7.852	7.701	A₁	0.9691
1267	7.89	3.668	B₂	0.9691
1259	7.941	3.888	A₁	0.9691
1256	7.959	5.101	B₂	0.9691
1240	8.064	17.95	A₁	0.9691
1237	8.087	1.263	B₂	0.9691
1222	8.181	10.66	A₁	0.9691
1207	8.284	1.178	B₂	0.9691
1196	8.364	6.737	A₁	0.9691
1191	8.398	0.2443	B₂	0.9691
1185	8.439	0.1465	A₁	0.9691
1180	8.478	0.0784	A₁	0.9691
1176	8.504	4.606	B₂	0.9691
1167	8.567	13.44	B₂	0.9691
1166	8.577	8.422	A₁	0.9691
1160	8.62	54.17	B₂	0.9691
1152	8.684	5.122	B₂	0.9691
1142	8.757	0.2978	A₁	0.9691
1115	8.972	3.618	A₁	0.9691
1104	9.056	1.038	B₂	0.9691
1098	9.106	2.114	B₂	0.9691
1085	9.214	4.122	A₁	0.9691
1082	9.238	0.0774	B₂	0.9691
1038	9.638	2.236	B₂	0.9794
1026	9.751	0.4699	A₁	0.9794
997.1	10.03	0.9458	A₁	0.9794
993.6	10.06	7.368	B₂	0.9794
990.4	10.1	9.657	B₂	0.9794
986.5	10.14	0.0077	B₁	0.9794
985.9	10.14	0	A₂	0.9794
985.5	10.15	1.576	A₁	0.9794
982.8	10.18	0.0108	B₁	0.9794
981.3	10.19	0.238	B₁	0.9794
979.6	10.21	0	A₂	0.9794
977.9	10.23	0	A₂	0.9794
968.6	10.32	7.601	A₁	0.9794
940.8	10.63	57.09	B₁	0.9794
928	10.78	83.84	B₁	0.9794
918.4	10.89	0	A₂	0.9794
914.6	10.93	47.52	B₁	0.9794
906.4	11.03	0	A₂	0.9794
903.3	11.07	0.1387	B₁	0.9794
879.5	11.37	0.1252	A₁	0.9794
857.3	11.66	0.1342	B₂	0.9794
835.4	11.97	0	A₂	0.9794
832.6	12.01	11.24	B₂	0.9794
832.4	12.01	4.708	A₁	0.9794
829.7	12.05	0.9705	B₂	0.9794
828.2	12.07	1.268	A₁	0.9794
827.2	12.09	0.428	B₁	0.9794
823.6	12.14	0	A₂	0.9794
817.6	12.23	0.9516	B₂	0.9794
810.5	12.34	0.0019	A₁	0.9794
807.8	12.38	0.0847	B₁	0.9794
806.2	12.4	0	A₂	0.9794
797.3	12.54	60.02	B₁	0.9794
754	13.26	0.6524	B₂	0.9794
751.4	13.31	0.0917	A₁	0.9794
749.3	13.35	0	A₂	0.9794
744.3	13.43	0.0217	B₂	0.9794
742.2	13.47	0.3093	B₁	0.9794
739.2	13.53	0.041	B₁	0.9794
739	13.53	0	A₂	0.9794
725	13.79	0.0056	B₁	0.9794
724.7	13.8	0	A₂	0.9794
708.8	14.11	0.3246	A₁	0.9794
704.5	14.19	16.54	B₁	0.9794
680.6	14.69	0	A₂	0.9794
663.4	15.07	3.306	B₁	0.9794
649.8	15.39	1.11	B₂	0.9794
647.5	15.44	2.445	A₁	0.9794
646.6	15.47	1.723	B₂	0.9794
644.4	15.52	0.0513	A₁	0.9794
622.8	16.06	0.8679	A₁	0.9794
621.2	16.1	0	A₂	0.9794
618.7	16.16	1.509	B₁	0.9794
616.4	16.22	0.0012	B₂	0.9794
614.1	16.28	0.0619	A₁	0.9794
606.3	16.49	0.0515	B₁	0.9794
604.1	16.55	0	A₂	0.9794
592.5	16.88	0.3213	B₁	0.9794
591.6	16.9	0.0001	B₂	0.9794
590.2	16.94	0	A₂	0.9794
589.9	16.95	1.665	A₁	0.9794
582.5	17.17	0	A₂	0.9794
574.4	17.41	5.699	B₁	0.9794
562	17.8	0	A₂	0.9794
560.1	17.86	4.883	B₂	0.9794
558.1	17.92	0	A₂	0.9794
556.4	17.97	3.823	A₁	0.9794
549.8	18.19	2.692	B₁	0.9794
540.1	18.51	6.232	B₁	0.9794
531.7	18.81	0.2636	B₂	0.9794
526.8	18.98	1.698	B₂	0.9794
525.3	19.04	0.4695	B₁	0.9794
523.6	19.1	0	A₂	0.9794
498.1	20.08	6.805	B₂	0.9794
496.3	20.15	3.584	A₁	0.9794
487.8	20.5	0.7405	B₂	0.9794
485.7	20.59	3.408	B₁	0.9794
482.7	20.72	0.073	A₁	0.9794
464.5	21.53	0.0897	B₂	0.9794
462.4	21.63	0.0743	A₁	0.9794
448.4	22.3	0.0001	B₁	0.9794
431.8	23.16	0	A₂	0.9794
429.1	23.31	0.1012	B₁	0.9794
384.6	26	0.0075	A₁	0.9794
383.8	26.06	0.0074	B₁	0.9794
380.7	26.27	0	A₂	0.9794
372.1	26.87	0	A₂	0.9794
372	26.88	0.0749	A₁	0.9794
371.5	26.92	0.1276	B₂	0.9794
370.1	27.02	0.0633	B₁	0.9794
357.8	27.95	0.0009	B₁	0.9794
340	29.41	0.0461	B₁	0.9794
339.4	29.46	4.828	B₂	0.9794
335.7	29.79	0	A₂	0.9794
324.1	30.86	0.004	A₁	0.9794
291.1	34.35	0	A₂	0.9794
285.8	34.99	0	A₂	0.9794
281.8	35.48	1.846	B₁	0.9794
266.2	37.57	2.408	B₂	0.9794
265.2	37.7	1.108	A₁	0.9794
249.7	40.04	0.0002	B₂	0.9794
249.5	40.07	0.55	A₁	0.9794
233.6	42.81	4.854	B₁	0.9794
232.8	42.95	0	A₂	0.9794
228	43.87	1.406	B₁	0.9794
208.9	47.87	0.0202	B₁	0.9794
205.3	48.72	0	A₂	0.9794
138.3	72.31	0.1113	B₁	0.9794
136	73.55	0	A₂	0.9794
132.9	75.24	0.0014	B₁	0.9794
129.7	77.09	0	A₂	0.9794
93.72	106.7	0.0207	B₁	0.9794
68.82	145.3	0	A₂	0.9794
60.97	164	4.775	B₁	0.9794
33.86	295.3	0.0594	B₁	0.9794
31.87	313.8	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine
# pop=r g gfprint

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