NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3079	3.248	30.98	A	0.9597
3079	3.248	64.38	A	0.9597
3078	3.248	31	A	0.9597
3078	3.249	47.35	A	0.9597
3078	3.249	17.82	A	0.9597
3065	3.263	43.29	A	0.9597
3064	3.263	1.2	A	0.9597
3064	3.264	4.471	A	0.9597
3064	3.264	0.394	A	0.9597
3063	3.264	1.892	A	0.9597
3063	3.265	10.66	A	0.9597
3062	3.266	4.272	A	0.9597
3061	3.267	16.14	A	0.9597
3061	3.267	8.001	A	0.9597
3060	3.268	14.63	A	0.9597
3059	3.269	5.289	A	0.9597
3059	3.269	0.1924	A	0.9597
3059	3.269	0.6392	A	0.9597
3050	3.278	4.718	A	0.9597
3037	3.293	2.481	A	0.9597
1663	6.014	17.18	A	0.9691
1639	6.1	60.34	A	0.9691
1616	6.19	6.32	A	0.9691
1612	6.202	47.9	A	0.9691
1606	6.225	25.29	A	0.9691
1598	6.26	105.7	A	0.9691
1595	6.271	27.86	A	0.9691
1592	6.282	5.865	A	0.9691
1588	6.296	44.8	A	0.9691
1586	6.306	40.76	A	0.9691
1577	6.341	12.38	A	0.9691
1570	6.37	18.69	A	0.9691
1567	6.381	10.23	A	0.9691
1559	6.413	22.79	A	0.9691
1548	6.46	4.884	A	0.9691
1541	6.49	5.996	A	0.9691
1532	6.527	14.17	A	0.9691
1527	6.547	22.67	A	0.9691
1518	6.59	29.79	A	0.9691
1513	6.607	14.29	A	0.9691
1501	6.663	39.55	A	0.9691
1493	6.697	20.23	A	0.9691
1486	6.728	0.8175	A	0.9691
1484	6.74	43.87	A	0.9691
1479	6.762	34.07	A	0.9691
1475	6.779	30.49	A	0.9691
1471	6.797	13.9	A	0.9691
1466	6.823	110.5	A	0.9691
1459	6.854	9.609	A	0.9691
1457	6.864	22.32	A	0.9691
1448	6.907	2.706	A	0.9691
1447	6.912	11.88	A	0.9691
1445	6.919	7.093	A	0.9691
1437	6.96	1.758	A	0.9691
1433	6.98	0.0507	A	0.9691
1430	6.995	24.37	A	0.9691
1422	7.032	4.974	A	0.9691
1418	7.052	1.752	A	0.9691
1415	7.068	0.5932	A	0.9691
1409	7.099	2.717	A	0.9691
1407	7.107	0.949	A	0.9691
1405	7.117	7.803	A	0.9691
1398	7.154	10.1	A	0.9691
1394	7.172	3.695	A	0.9691
1390	7.195	4.97	A	0.9691
1387	7.211	12.78	A	0.9691
1385	7.222	1.571	A	0.9691
1376	7.267	1.108	A	0.9691
1375	7.275	17.78	A	0.9691
1368	7.31	6.103	A	0.9691
1365	7.324	0.0384	A	0.9691
1356	7.375	19.82	A	0.9691
1349	7.411	24.64	A	0.9691
1347	7.427	42.58	A	0.9691
1341	7.455	3.097	A	0.9691
1335	7.489	48.78	A	0.9691
1335	7.493	111.8	A	0.9691
1320	7.574	198.2	A	0.9691
1315	7.606	134.9	A	0.9691
1314	7.612	30.26	A	0.9691
1308	7.648	35.8	A	0.9691
1296	7.716	0.7127	A	0.9691
1284	7.791	96.57	A	0.9691
1276	7.836	26.72	A	0.9691
1275	7.844	44.7	A	0.9691
1271	7.87	43.6	A	0.9691
1271	7.871	30.53	A	0.9691
1264	7.912	18.46	A	0.9691
1260	7.935	154.2	A	0.9691
1252	7.986	13.18	A	0.9691
1248	8.016	15.86	A	0.9691
1219	8.202	3.596	A	0.9691
1211	8.258	7.522	A	0.9691
1204	8.306	8.07	A	0.9691
1191	8.394	33.86	A	0.9691
1190	8.405	8.941	A	0.9691
1179	8.48	28.59	A	0.9691
1176	8.505	8.675	A	0.9691
1172	8.534	125.4	A	0.9691
1167	8.572	31.73	A	0.9691
1159	8.628	11.77	A	0.9691
1155	8.657	37.83	A	0.9691
1149	8.701	1.874	A	0.9691
1144	8.74	23.34	A	0.9691
1140	8.77	2.476	A	0.9691
1132	8.836	12.72	A	0.9691
1129	8.857	0.777	A	0.9691
1103	9.07	1.698	A	0.9691
1088	9.188	4.881	A	0.9691
1084	9.223	35.49	A	0.9794
1062	9.412	10.99	A	0.9794
1059	9.447	21.41	A	0.9794
1041	9.607	0.9542	A	0.9794
1026	9.745	14.52	A	0.9794
1020	9.809	0.482	A	0.9794
999.8	10	3.427	A	0.9794
995.7	10.04	0.4294	A	0.9794
989.6	10.11	2.919	A	0.9794
987.5	10.13	9.913	A	0.9794
973.5	10.27	9.418	A	0.9794
969	10.32	0.0001	A	0.9794
966.4	10.35	0.0209	A	0.9794
965.7	10.36	0.0359	A	0.9794
963.9	10.37	0.0053	A	0.9794
950.1	10.52	0.0237	A	0.9794
943.2	10.6	0.2364	A	0.9794
915.2	10.93	5.286	A	0.9794
909.7	10.99	80.86	A	0.9794
901.9	11.09	73.03	A	0.9794
901.8	11.09	1.217	A	0.9794
895.7	11.16	3.33	A	0.9794
889.1	11.25	5.268	A	0.9794
887.4	11.27	5.986	A	0.9794
886.7	11.28	22.13	A	0.9794
873.9	11.44	1.106	A	0.9794
866.5	11.54	0.7351	A	0.9794
857.6	11.66	2.583	A	0.9794
851.9	11.74	5.377	A	0.9794
846.6	11.81	7.175	A	0.9794
831.8	12.02	2.993	A	0.9794
828	12.08	0.1955	A	0.9794
820.5	12.19	2.661	A	0.9794
815.5	12.26	0.7037	A	0.9794
812.7	12.3	0.5187	A	0.9794
807.4	12.39	4.534	A	0.9794
798.9	12.52	4.768	A	0.9794
797.2	12.54	3.316	A	0.9794
792	12.63	34.01	A	0.9794
786.4	12.72	11.03	A	0.9794
782.9	12.77	0.4756	A	0.9794
772.9	12.94	8.453	A	0.9794
760.6	13.15	0.0119	A	0.9794
755.4	13.24	0.6915	A	0.9794
743.3	13.45	0.0683	A	0.9794
740.3	13.51	0.0031	A	0.9794
740.2	13.51	0.1462	A	0.9794
739	13.53	0.0791	A	0.9794
736.6	13.58	1.764	A	0.9794
734.1	13.62	1.91	A	0.9794
712.7	14.03	7.947	A	0.9794
711.1	14.06	1.782	A	0.9794
704.9	14.19	0.1612	A	0.9794
702.4	14.24	0.0963	A	0.9794
698.1	14.32	0.0254	A	0.9794
684.9	14.6	1.862	A	0.9794
684.6	14.61	4.589	A	0.9794
673.3	14.85	0.7092	A	0.9794
671.8	14.88	1.426	A	0.9794
659.1	15.17	1.015	A	0.9794
646.1	15.48	0.5943	A	0.9794
646.1	15.48	0.6032	A	0.9794
637	15.7	0.4342	A	0.9794
635.1	15.75	0.1462	A	0.9794
633.5	15.78	0.824	A	0.9794
625.4	15.99	2.449	A	0.9794
621.5	16.09	0.0789	A	0.9794
613.6	16.3	0.1779	A	0.9794
608.5	16.44	1.241	A	0.9794
598.4	16.71	3.266	A	0.9794
597.6	16.73	0.9332	A	0.9794
595.2	16.8	0.3205	A	0.9794
593.5	16.85	2.349	A	0.9794
590.6	16.93	0.9243	A	0.9794
590.2	16.94	0.2703	A	0.9794
584.1	17.12	1.806	A	0.9794
579.1	17.27	0.5068	A	0.9794
570.5	17.53	0.0245	A	0.9794
568.5	17.59	6.901	A	0.9794
564.3	17.72	5.385	A	0.9794
555.6	18	0	A	0.9794
549.5	18.2	0.1553	A	0.9794
547.3	18.27	0.0943	A	0.9794
546.3	18.31	1.323	A	0.9794
541.8	18.46	0.761	A	0.9794
540.3	18.51	0.684	A	0.9794
529.7	18.88	0.5836	A	0.9794
523.9	19.09	0.8393	A	0.9794
514.9	19.42	0.0009	A	0.9794
510.1	19.6	2.956	A	0.9794
509.6	19.62	0.3294	A	0.9794
498.7	20.05	0.0251	A	0.9794
489.6	20.42	0.0395	A	0.9794
489.5	20.43	0.4597	A	0.9794
483.8	20.67	3.21	A	0.9794
480.2	20.82	0.0014	A	0.9794
470.5	21.25	0.7736	A	0.9794
452	22.13	0.0011	A	0.9794
432.4	23.13	1.19	A	0.9794
424.9	23.54	0.0047	A	0.9794
420.4	23.78	0.1599	A	0.9794
420	23.81	0.16	A	0.9794
412.2	24.26	0.0974	A	0.9794
406.2	24.62	0.1665	A	0.9794
403.2	24.8	0.4852	A	0.9794
398.7	25.08	0.0063	A	0.9794
394.8	25.33	1.041	A	0.9794
381.8	26.19	0.6761	A	0.9794
366.1	27.31	0.5704	A	0.9794
360.4	27.75	0.0485	A	0.9794
353.5	28.29	0.5875	A	0.9794
351.1	28.48	0.6289	A	0.9794
332	30.12	0.0882	A	0.9794
330.5	30.26	0.7488	A	0.9794
315.7	31.68	0.7284	A	0.9794
315.6	31.68	0.0335	A	0.9794
311.9	32.06	1.343	A	0.9794
304.1	32.89	0.0403	A	0.9794
297	33.67	0.0706	A	0.9794
270.6	36.96	0.0527	A	0.9794
269.6	37.1	0.0846	A	0.9794
260.4	38.41	9.257	A	0.9794
255.9	39.07	0.2925	A	0.9794
244.3	40.94	0.44	A	0.9794
236.3	42.33	0.0694	A	0.9794
231.9	43.12	0.0621	A	0.9794
228.2	43.83	0.7284	A	0.9794
224.7	44.5	1.526	A	0.9794
220.8	45.3	1.749	A	0.9794
202.9	49.28	4.522	A	0.9794
184.1	54.3	0.1574	A	0.9794
182.6	54.76	0.4316	A	0.9794
168.2	59.45	0.7044	A	0.9794
157.3	63.59	1.347	A	0.9794
134.3	74.44	0.0007	A	0.9794
115.7	86.46	0.1358	A	0.9794
113.6	88.02	0.3632	A	0.9794
86.28	115.9	0.0042	A	0.9794
80.18	124.7	0.0657	A	0.9794
66.67	150	0.002	A	0.9794
42.24	236.7	0.2369	A	0.9794
38.42	260.3	0.0001	A	0.9794
14.75	678	3.076	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