NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	29.39	A	0.9597
3126	3.199	26.31	A	0.9597
3104	3.222	54.93	A	0.9597
3102	3.223	76.45	A	0.9597
3101	3.224	46.09	A	0.9597
3100	3.225	39.4	A	0.9597
3098	3.228	127.8	A	0.9597
3097	3.229	46.43	A	0.9597
3091	3.235	10.92	A	0.9597
3091	3.236	11.17	A	0.9597
3085	3.242	9.192	A	0.9597
3084	3.242	5.931	A	0.9597
3082	3.245	1.238	A	0.9597
3081	3.246	0.566	A	0.9597
3079	3.248	0.4153	A	0.9597
3076	3.251	0.3347	A	0.9597
3069	3.259	2.622	A	0.9597
3068	3.259	2.002	A	0.9597
3063	3.264	81.04	A	0.9597
3061	3.267	67.84	A	0.9597
3047	3.282	1.471	A	0.9597
3046	3.283	79.73	A	0.9597
3046	3.283	0.1042	A	0.9597
3044	3.285	58.74	A	0.9597
3039	3.291	10.87	A	0.9597
3039	3.291	180.1	A	0.9597
1612	6.202	0.5522	A	0.9691
1605	6.232	378.9	A	0.9691
1596	6.267	16.45	A	0.9691
1593	6.278	55.6	A	0.9691
1591	6.285	1.573	A	0.9691
1587	6.301	39.41	A	0.9691
1581	6.323	480.7	A	0.9691
1578	6.337	6.381	A	0.9691
1573	6.356	25.58	A	0.9691
1573	6.356	28.96	A	0.9691
1567	6.383	323.3	A	0.9691
1565	6.392	167.5	A	0.9691
1562	6.403	100.2	A	0.9691
1541	6.488	11.97	A	0.9691
1537	6.507	385.3	A	0.9691
1530	6.534	53.98	A	0.9691
1523	6.564	0.1892	A	0.9691
1515	6.6	287.9	A	0.9691
1507	6.634	195.3	A	0.9691
1498	6.678	31.03	A	0.9691
1494	6.694	28.16	A	0.9691
1485	6.733	19.73	A	0.9691
1482	6.748	59.18	A	0.9691
1479	6.761	15.16	A	0.9691
1464	6.829	6.3	A	0.9691
1464	6.83	7.119	A	0.9691
1447	6.911	0.5163	A	0.9691
1445	6.921	304.5	A	0.9691
1437	6.957	326	A	0.9691
1432	6.982	39.66	A	0.9691
1431	6.989	64.18	A	0.9691
1422	7.031	179.3	A	0.9691
1418	7.053	28.8	A	0.9691
1414	7.075	63.01	A	0.9691
1395	7.167	23.09	A	0.9691
1392	7.184	35.17	A	0.9691
1379	7.249	48.71	A	0.9691
1374	7.277	8.898	A	0.9691
1368	7.309	229.2	A	0.9691
1366	7.321	16.66	A	0.9691
1360	7.352	71.24	A	0.9691
1351	7.4	155.2	A	0.9691
1346	7.431	11.25	A	0.9691
1334	7.495	39.17	A	0.9691
1334	7.497	3.906	A	0.9691
1330	7.517	19.4	A	0.9691
1324	7.552	25.12	A	0.9691
1322	7.563	17.61	A	0.9691
1320	7.577	698.1	A	0.9691
1318	7.587	83.85	A	0.9691
1313	7.615	16.45	A	0.9691
1309	7.641	29	A	0.9691
1303	7.676	794.1	A	0.9691
1300	7.694	4.155	A	0.9691
1295	7.723	132.6	A	0.9691
1292	7.741	65.14	A	0.9691
1278	7.823	860.5	A	0.9691
1274	7.85	9.03	A	0.9691
1270	7.872	1209	A	0.9691
1249	8.007	1.943	A	0.9691
1240	8.067	442.1	A	0.9691
1239	8.068	295.4	A	0.9691
1236	8.094	140.1	A	0.9691
1235	8.099	141.7	A	0.9691
1231	8.123	15.34	A	0.9691
1226	8.155	87.99	A	0.9691
1219	8.202	48.79	A	0.9691
1218	8.21	128.3	A	0.9691
1212	8.248	0.5655	A	0.9691
1199	8.34	263.6	A	0.9691
1196	8.359	30.72	A	0.9691
1172	8.532	0.7629	A	0.9691
1166	8.576	3.359	A	0.9691
1161	8.615	1.925	A	0.9691
1160	8.62	62.77	A	0.9691
1158	8.639	0.2327	A	0.9691
1144	8.743	4.542	A	0.9691
1139	8.776	63.78	A	0.9691
1126	8.882	3.466	A	0.9691
1114	8.979	4.843	A	0.9691
1104	9.062	0.5485	A	0.9691
1102	9.078	3.407	A	0.9691
1098	9.106	2.657	A	0.9691
1091	9.169	19.43	A	0.9691
1089	9.181	0.2749	A	0.9691
1081	9.25	30.03	A	0.9794
1081	9.25	11.57	A	0.9794
1071	9.334	11.1	A	0.9794
1070	9.346	72.68	A	0.9794
1059	9.439	49.62	A	0.9794
1039	9.628	2.581	A	0.9794
1015	9.854	743.2	A	0.9794
999.9	10	34.71	A	0.9794
996.4	10.04	38.65	A	0.9794
986.3	10.14	0.917	A	0.9794
962.8	10.39	1070	A	0.9794
944	10.59	7.967	A	0.9794
940.9	10.63	0.0373	A	0.9794
937.3	10.67	0.004	A	0.9794
917.5	10.9	5.545	A	0.9794
915.7	10.92	3.471	A	0.9794
908.9	11	34.21	A	0.9794
906.8	11.03	23.97	A	0.9794
904.4	11.06	933.9	A	0.9794
902.4	11.08	29.1	A	0.9794
888.9	11.25	1.034	A	0.9794
884.4	11.31	0.3586	A	0.9794
878.1	11.39	8.43	A	0.9794
876	11.42	0.8743	A	0.9794
857.9	11.66	13.51	A	0.9794
856.4	11.68	1.137	A	0.9794
844.4	11.84	0.1697	A	0.9794
844.3	11.84	0.7685	A	0.9794
843.5	11.85	134.7	A	0.9794
842.6	11.87	4.536	A	0.9794
832.3	12.01	37.12	A	0.9794
829.1	12.06	0.5678	A	0.9794
827.5	12.08	3.865	A	0.9794
804.4	12.43	224.2	A	0.9794
803.9	12.44	37.17	A	0.9794
802.2	12.47	47.33	A	0.9794
793.8	12.6	10.8	A	0.9794
789.7	12.66	24.54	A	0.9794
781.4	12.8	29.96	A	0.9794
778.5	12.85	5.76	A	0.9794
774.3	12.91	16.34	A	0.9794
771.2	12.97	13.51	A	0.9794
768.6	13.01	6.042	A	0.9794
762.2	13.12	1.001	A	0.9794
761.8	13.13	16.45	A	0.9794
754.4	13.26	107.7	A	0.9794
748	13.37	0.0173	A	0.9794
746.7	13.39	68.39	A	0.9794
744.3	13.44	2.305	A	0.9794
727.8	13.74	2.792	A	0.9794
724.5	13.8	10.58	A	0.9794
719.4	13.9	0.8531	A	0.9794
716.7	13.95	4.307	A	0.9794
709.2	14.1	4.965	A	0.9794
708.3	14.12	2.504	A	0.9794
707.8	14.13	8.338	A	0.9794
706.4	14.16	24.87	A	0.9794
700.5	14.28	4.876	A	0.9794
694.2	14.41	1.254	A	0.9794
689.2	14.51	155.1	A	0.9794
684.6	14.61	18.63	A	0.9794
666.4	15.01	6.13	A	0.9794
658.3	15.19	0.0689	A	0.9794
654.8	15.27	34.25	A	0.9794
654.6	15.28	14.5	A	0.9794
643.5	15.54	3.093	A	0.9794
637.1	15.7	2.969	A	0.9794
637	15.7	9.785	A	0.9794
628.7	15.91	2.741	A	0.9794
622.5	16.06	12.7	A	0.9794
619.5	16.14	1.031	A	0.9794
617.4	16.2	25.04	A	0.9794
616.4	16.22	34.81	A	0.9794
609	16.42	3.934	A	0.9794
606.2	16.5	8.674	A	0.9794
597.5	16.74	0.9433	A	0.9794
594.2	16.83	4.21	A	0.9794
593.6	16.85	6.391	A	0.9794
566.6	17.65	7.116	A	0.9794
560.9	17.83	0.7727	A	0.9794
555.7	17.99	0.5748	A	0.9794
553.4	18.07	83.32	A	0.9794
548.8	18.22	0.608	A	0.9794
546	18.32	1.981	A	0.9794
541.6	18.47	0.7304	A	0.9794
540.8	18.49	1.415	A	0.9794
533.5	18.74	1.425	A	0.9794
525.5	19.03	8.854	A	0.9794
520.1	19.23	1.345	A	0.9794
513.4	19.48	2.15	A	0.9794
498.7	20.05	1.459	A	0.9794
485.8	20.59	10.03	A	0.9794
478.7	20.89	0.584	A	0.9794
476.1	21	0.3554	A	0.9794
469.9	21.28	0.7022	A	0.9794
450.1	22.22	0.1104	A	0.9794
445	22.47	8.104	A	0.9794
440.2	22.72	1.372	A	0.9794
439.4	22.76	0.1148	A	0.9794
429.9	23.26	0.2579	A	0.9794
415.1	24.09	1.118	A	0.9794
402.6	24.84	21.31	A	0.9794
392.8	25.46	0.8538	A	0.9794
391.4	25.55	2.287	A	0.9794
385.4	25.95	0.259	A	0.9794
364.7	27.42	0.2894	A	0.9794
358.6	27.89	0.0941	A	0.9794
356.9	28.02	6.149	A	0.9794
347.2	28.8	0.2294	A	0.9794
337	29.67	0.0093	A	0.9794
308.7	32.39	0.9431	A	0.9794
307.4	32.53	0.3883	A	0.9794
298.6	33.49	13.65	A	0.9794
286.8	34.87	0.2015	A	0.9794
284.2	35.19	0.7177	A	0.9794
275.4	36.31	1.723	A	0.9794
271.4	36.84	4.198	A	0.9794
268.1	37.3	1.089	A	0.9794
264.2	37.84	5.405	A	0.9794
258.5	38.69	16.64	A	0.9794
238.3	41.97	0.1772	A	0.9794
196.9	50.8	0.0431	A	0.9794
195.7	51.09	0.0181	A	0.9794
164.3	60.87	0.4885	A	0.9794
146.9	68.06	1.197	A	0.9794
145.3	68.83	0.3252	A	0.9794
141.8	70.54	0.3598	A	0.9794
132.1	75.68	0.02	A	0.9794
116.4	85.92	0.0975	A	0.9794
112.3	89.05	0.3798	A	0.9794
104	96.12	0.1563	A	0.9794
81.1	123.3	0.4624	A	0.9794
73.43	136.2	0.6665	A	0.9794
66.95	149.4	0.0101	A	0.9794
61.38	162.9	0.1668	A	0.9794
41.99	238.1	0.0482	A	0.9794
29.66	337.2	0.0236	A	0.9794
20.85	479.6	0.02	A	0.9794
9.724	1028	0.011	A	0.9794
7.634	1310	0.0032	A	0.9794
7.084	1412	0.0187	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