NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	15.3	A	0.9597
3102	3.224	81.89	A	0.9597
3101	3.225	184.5	B	0.9597
3098	3.228	74.07	A	0.9597
3098	3.228	51.42	B	0.9597
3095	3.231	10.99	A	0.9597
3094	3.232	2.096	B	0.9597
3090	3.236	15.6	B	0.9597
3084	3.243	4.736	A	0.9597
3081	3.246	0.1583	A	0.9597
3079	3.248	5.896	B	0.9597
3077	3.25	12.85	B	0.9597
3076	3.25	3.623	A	0.9597
3067	3.26	0.1427	A	0.9597
3066	3.261	0.7918	B	0.9597
3056	3.272	0.4879	A	0.9597
3056	3.272	180.2	B	0.9597
3040	3.289	108.4	A	0.9597
3040	3.289	13.93	B	0.9597
3039	3.29	3.22	A	0.9597
3039	3.29	39.03	B	0.9597
3030	3.3	84.09	A	0.9597
1606	6.229	2.698	A	0.9691
1605	6.229	52.59	B	0.9691
1598	6.257	0.1474	A	0.9691
1586	6.304	750.2	B	0.9691
1583	6.316	7.569	B	0.9691
1578	6.336	68.59	A	0.9691
1571	6.367	179.7	B	0.9691
1569	6.372	63.62	A	0.9691
1567	6.38	28.77	A	0.9691
1561	6.406	418.9	B	0.9691
1549	6.455	194.8	A	0.9691
1536	6.511	87.14	B	0.9691
1529	6.54	132.3	A	0.9691
1517	6.594	407.4	B	0.9691
1509	6.626	0.0002	A	0.9691
1497	6.68	663.2	B	0.9691
1494	6.695	0.3066	A	0.9691
1485	6.734	0.8113	A	0.9691
1482	6.746	194.5	B	0.9691
1476	6.775	57.15	B	0.9691
1462	6.838	1100	B	0.9691
1460	6.847	6.8	A	0.9691
1456	6.867	263.3	B	0.9691
1445	6.922	0.5675	A	0.9691
1430	6.993	3.641	A	0.9691
1420	7.044	164.5	B	0.9691
1403	7.129	0.3946	A	0.9691
1402	7.132	163	B	0.9691
1392	7.185	28.01	B	0.9691
1373	7.282	3.355	A	0.9691
1367	7.313	48.25	B	0.9691
1366	7.32	7.482	A	0.9691
1356	7.374	31.13	B	0.9691
1353	7.393	134.9	A	0.9691
1351	7.404	265.9	B	0.9691
1338	7.472	1.389	A	0.9691
1334	7.494	333.7	B	0.9691
1329	7.525	3.135	A	0.9691
1319	7.582	0.2882	B	0.9691
1317	7.592	12.48	A	0.9691
1313	7.617	630.1	B	0.9691
1304	7.67	44.74	A	0.9691
1303	7.672	519.2	B	0.9691
1292	7.74	43.72	B	0.9691
1292	7.743	0.9997	A	0.9691
1274	7.851	29.84	A	0.9691
1257	7.955	1.247	B	0.9691
1251	7.995	46.91	A	0.9691
1248	8.012	24.78	B	0.9691
1246	8.024	8.297	A	0.9691
1245	8.034	184.4	B	0.9691
1235	8.098	51.57	A	0.9691
1224	8.171	62.73	B	0.9691
1218	8.211	390.4	B	0.9691
1218	8.213	11.37	A	0.9691
1192	8.391	80.22	B	0.9691
1182	8.458	4207	B	0.9691
1177	8.493	5.299	A	0.9691
1166	8.576	79.13	B	0.9691
1164	8.591	1.089	A	0.9691
1154	8.664	1144	B	0.9691
1149	8.706	6.593	A	0.9691
1143	8.752	37.42	B	0.9691
1132	8.835	4.022	A	0.9691
1114	8.973	0.3279	A	0.9691
1107	9.035	350	B	0.9691
1102	9.076	25.17	A	0.9691
1097	9.115	1.452	B	0.9691
1081	9.255	24.23	B	0.9794
1077	9.282	0.0869	A	0.9794
1071	9.337	13.46	A	0.9794
1067	9.37	128.3	B	0.9794
1057	9.46	0.3854	A	0.9794
1043	9.588	84.73	B	0.9794
1027	9.735	167	B	0.9794
995.2	10.05	2.652	A	0.9794
993.4	10.07	31.02	A	0.9794
987.8	10.12	0.7129	A	0.9794
930.6	10.75	0.4368	B	0.9794
930.4	10.75	0.0001	A	0.9794
928.6	10.77	250	B	0.9794
916.3	10.91	0.8309	B	0.9794
913.7	10.94	0.2095	A	0.9794
907.8	11.02	0.2083	B	0.9794
893.6	11.19	0.095	A	0.9794
893.1	11.2	0.8083	B	0.9794
882.2	11.34	23.13	B	0.9794
870.3	11.49	0.0558	A	0.9794
865.7	11.55	0.6824	B	0.9794
859.8	11.63	10.12	A	0.9794
847	11.81	53.93	B	0.9794
835.6	11.97	9.558	B	0.9794
832.5	12.01	0.0314	A	0.9794
829.4	12.06	2.629	B	0.9794
825.7	12.11	13.2	A	0.9794
814.3	12.28	0.3265	A	0.9794
807.9	12.38	6.517	A	0.9794
790.7	12.65	7.646	B	0.9794
789.4	12.67	7.884	B	0.9794
788.4	12.68	0.2629	A	0.9794
776.2	12.88	5.553	B	0.9794
769.5	13	0.3023	B	0.9794
766	13.05	0.1263	A	0.9794
760.4	13.15	53.98	B	0.9794
753.1	13.28	0.0907	A	0.9794
750.7	13.32	19.47	A	0.9794
745.7	13.41	0.0078	A	0.9794
743.7	13.45	102.7	B	0.9794
737.2	13.56	15.63	B	0.9794
733.9	13.63	42.77	B	0.9794
732.9	13.64	1.844	A	0.9794
724.7	13.8	0.1347	A	0.9794
722.7	13.84	8.449	B	0.9794
719.1	13.91	3.206	B	0.9794
704.1	14.2	1.477	B	0.9794
703.6	14.21	0.6481	A	0.9794
700.8	14.27	7.062	B	0.9794
690.8	14.48	0.3187	A	0.9794
681.8	14.67	0.6928	A	0.9794
676.8	14.77	21.14	B	0.9794
671.6	14.89	0.1813	A	0.9794
641.6	15.59	2.596	B	0.9794
629.5	15.88	0.7445	A	0.9794
628.2	15.92	0.0159	A	0.9794
620.6	16.11	0.0027	B	0.9794
618.6	16.17	0.9943	A	0.9794
614.6	16.27	1.986	B	0.9794
614.1	16.28	0.0398	A	0.9794
605.7	16.51	0.0043	A	0.9794
605.3	16.52	23.74	B	0.9794
599.4	16.68	1.288	B	0.9794
571.8	17.49	1.769	B	0.9794
567.5	17.62	1.314	B	0.9794
567.1	17.63	0.0005	A	0.9794
567.1	17.63	1.451	B	0.9794
544.6	18.36	0.1877	B	0.9794
543	18.42	0.0129	A	0.9794
534.6	18.71	9.837	B	0.9794
524.6	19.06	1.042	A	0.9794
513.4	19.48	0.1725	A	0.9794
512.8	19.5	0.1784	B	0.9794
497.2	20.11	15.9	B	0.9794
496.9	20.13	0.0165	A	0.9794
495	20.2	13.26	B	0.9794
471.2	21.22	0.0129	A	0.9794
461.8	21.65	0.5055	B	0.9794
449.7	22.24	0.5966	A	0.9794
442.9	22.58	2.692	B	0.9794
437.3	22.87	0.0177	A	0.9794
431.4	23.18	2.797	A	0.9794
418.6	23.89	87.3	B	0.9794
411.6	24.3	4.524	A	0.9794
405.7	24.65	34.54	B	0.9794
378.9	26.39	0.0913	A	0.9794
353.3	28.3	1.242	B	0.9794
329.5	30.35	0.0537	A	0.9794
328.7	30.43	5.685	B	0.9794
327.2	30.56	1.188	B	0.9794
316.5	31.6	23.76	B	0.9794
304.6	32.83	0.0142	A	0.9794
292.1	34.23	0.0018	A	0.9794
287.2	34.82	1.42	B	0.9794
282.6	35.39	0.1354	A	0.9794
271	36.91	0.1103	B	0.9794
265	37.74	8.371	B	0.9794
226.7	44.11	0.0016	A	0.9794
198.4	50.41	5.896	B	0.9794
194.4	51.43	0.5086	A	0.9794
179.4	55.74	0.6204	B	0.9794
143.8	69.55	0.5051	B	0.9794
138.8	72.03	0.0537	A	0.9794
122.1	81.87	0.0425	A	0.9794
120	83.3	1.112	B	0.9794
105.8	94.5	0.0602	A	0.9794
103.1	96.96	0.0931	A	0.9794
70.9	141	0.1373	B	0.9794
70.02	142.8	0.0008	A	0.9794
62.24	160.7	0.1694	B	0.9794
28.93	345.7	0.0111	B	0.9794
25.88	386.4	0	A	0.9794
11.92	839.1	0.0007	A	0.9794
9.804	1020	0.0261	B	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