NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	4.622	A	0.9597
3150	3.175	5.535	A	0.9597
3144	3.181	7.088	A	0.9597
3137	3.188	15.84	A	0.9597
3133	3.192	6.689	A	0.9597
3129	3.196	7.029	A	0.9597
3129	3.196	43.97	A	0.9597
3127	3.198	0.8518	A	0.9597
3126	3.199	19.68	A	0.9597
3115	3.21	4.704	A	0.9597
3114	3.211	5.188	A	0.9597
3113	3.212	4.057	A	0.9597
3110	3.216	3.54	A	0.9597
3108	3.218	19.52	A	0.9597
3108	3.218	7.777	A	0.9597
3107	3.218	3.63	A	0.9597
3106	3.22	0.3047	A	0.9597
3104	3.222	0.0502	A	0.9597
3103	3.222	4.381	A	0.9597
3101	3.225	18.06	A	0.9597
3095	3.231	2.98	A	0.9597
3094	3.232	3.373	A	0.9597
3094	3.232	6.557	A	0.9597
3093	3.234	1.686	A	0.9597
3090	3.236	3.9	A	0.9597
3086	3.24	2.064	A	0.9597
3084	3.243	0.5593	A	0.9597
3084	3.243	1.522	A	0.9597
3083	3.244	0.1791	A	0.9597
3082	3.244	0.1688	A	0.9597
1608	6.219	13.74	A	0.9691
1606	6.227	9.062	A	0.9691
1604	6.233	104.2	A	0.9691
1599	6.254	350.4	A	0.9691
1590	6.288	17.64	A	0.9691
1589	6.294	145.4	A	0.9691
1581	6.326	539.5	A	0.9691
1579	6.334	316.9	A	0.9691
1574	6.353	103	A	0.9691
1569	6.374	61.14	A	0.9691
1558	6.418	237.5	A	0.9691
1557	6.422	66.92	A	0.9691
1554	6.434	586.8	A	0.9691
1544	6.477	872.5	A	0.9691
1533	6.524	122.1	A	0.9691
1531	6.53	235.6	A	0.9691
1527	6.55	2.55	A	0.9691
1515	6.602	326.4	A	0.9691
1511	6.618	101.7	A	0.9691
1501	6.664	3.26	A	0.9691
1499	6.671	48.62	A	0.9691
1494	6.696	0.897	A	0.9691
1485	6.734	37.65	A	0.9691
1479	6.759	65.77	A	0.9691
1476	6.776	25.44	A	0.9691
1464	6.829	189.6	A	0.9691
1458	6.856	195.1	A	0.9691
1451	6.89	147.7	A	0.9691
1449	6.903	421.1	A	0.9691
1445	6.92	121.4	A	0.9691
1442	6.934	293.8	A	0.9691
1435	6.968	57.32	A	0.9691
1433	6.98	18.97	A	0.9691
1426	7.014	55.27	A	0.9691
1415	7.068	22.86	A	0.9691
1407	7.106	115.4	A	0.9691
1403	7.126	210.7	A	0.9691
1402	7.132	25.91	A	0.9691
1385	7.219	20.8	A	0.9691
1366	7.322	52.91	A	0.9691
1363	7.335	21.19	A	0.9691
1356	7.373	9.988	A	0.9691
1355	7.38	79.18	A	0.9691
1350	7.406	127	A	0.9691
1346	7.427	95.04	A	0.9691
1342	7.451	28.84	A	0.9691
1339	7.469	83.8	A	0.9691
1334	7.495	23.98	A	0.9691
1329	7.522	133	A	0.9691
1325	7.545	275.3	A	0.9691
1322	7.567	109.2	A	0.9691
1316	7.599	288	A	0.9691
1315	7.606	54.57	A	0.9691
1307	7.653	60.82	A	0.9691
1306	7.658	307.8	A	0.9691
1302	7.683	309.9	A	0.9691
1296	7.719	151	A	0.9691
1287	7.773	119.7	A	0.9691
1283	7.794	91.22	A	0.9691
1268	7.889	13.37	A	0.9691
1262	7.925	288.9	A	0.9691
1256	7.961	292.6	A	0.9691
1255	7.968	112.9	A	0.9691
1251	7.992	24.13	A	0.9691
1247	8.018	436.6	A	0.9691
1241	8.056	52.36	A	0.9691
1238	8.076	300.7	A	0.9691
1230	8.129	9	A	0.9691
1218	8.211	204.9	A	0.9691
1214	8.235	213	A	0.9691
1205	8.3	194.1	A	0.9691
1200	8.337	77.72	A	0.9691
1191	8.399	47.6	A	0.9691
1182	8.459	106.5	A	0.9691
1177	8.498	85.03	A	0.9691
1172	8.535	1.057	A	0.9691
1170	8.544	263.6	A	0.9691
1168	8.564	72.02	A	0.9691
1165	8.586	12.54	A	0.9691
1144	8.744	7.33	A	0.9691
1133	8.828	4.118	A	0.9691
1122	8.912	0.1614	A	0.9691
1113	8.982	3.637	A	0.9691
1111	8.997	13.16	A	0.9691
1104	9.054	33.53	A	0.9691
1094	9.145	2.312	A	0.9691
1081	9.249	4.028	A	0.9691
1074	9.308	17.36	A	0.9794
1070	9.344	36.65	A	0.9794
1065	9.392	4.822	A	0.9794
1060	9.434	92.32	A	0.9794
1056	9.471	67.82	A	0.9794
1052	9.507	0.7555	A	0.9794
1046	9.556	69.53	A	0.9794
1018	9.82	176.5	A	0.9794
994.6	10.05	1.724	A	0.9794
993.3	10.07	64.82	A	0.9794
991.6	10.08	131.3	A	0.9794
990.7	10.09	0.0579	A	0.9794
990.3	10.1	5.297	A	0.9794
989.3	10.11	9.356	A	0.9794
987.6	10.13	1.238	A	0.9794
985.1	10.15	2.003	A	0.9794
982.9	10.17	41.03	A	0.9794
971.9	10.29	0.0158	A	0.9794
967	10.34	0.0306	A	0.9794
949.6	10.53	0.2417	A	0.9794
946.9	10.56	1.055	A	0.9794
942.8	10.61	0.5866	A	0.9794
936.9	10.67	0.0307	A	0.9794
936.2	10.68	0.1206	A	0.9794
929.9	10.75	0.0511	A	0.9794
925.8	10.8	1.2	A	0.9794
898.2	11.13	0.0254	A	0.9794
892.9	11.2	0.386	A	0.9794
884.7	11.3	2.59	A	0.9794
866.8	11.54	3.443	A	0.9794
860.6	11.62	0.3058	A	0.9794
859.6	11.63	3.571	A	0.9794
854.7	11.7	0.022	A	0.9794
853.2	11.72	1.298	A	0.9794
852.5	11.73	9.066	A	0.9794
849.9	11.77	29.59	A	0.9794
848.1	11.79	1.99	A	0.9794
842.9	11.86	42.73	A	0.9794
837.1	11.95	5.901	A	0.9794
824.2	12.13	89.03	A	0.9794
811.4	12.32	7.045	A	0.9794
807.1	12.39	1.724	A	0.9794
800.3	12.5	1.948	A	0.9794
794	12.59	64.52	A	0.9794
780.3	12.82	12.39	A	0.9794
769.8	12.99	22.71	A	0.9794
765.2	13.07	3.323	A	0.9794
764.9	13.07	5.913	A	0.9794
763.2	13.1	5.517	A	0.9794
760.9	13.14	77.98	A	0.9794
754.8	13.25	57.69	A	0.9794
746.9	13.39	24.9	A	0.9794
746.5	13.4	34.12	A	0.9794
741.5	13.49	0.8399	A	0.9794
733.9	13.63	2.191	A	0.9794
731.2	13.68	51.45	A	0.9794
721.9	13.85	2.985	A	0.9794
714	14.01	2.882	A	0.9794
713.8	14.01	3.117	A	0.9794
710.1	14.08	2.348	A	0.9794
709.1	14.1	13.7	A	0.9794
701.7	14.25	8.308	A	0.9794
700	14.29	0.5531	A	0.9794
694.7	14.4	0.7191	A	0.9794
687.8	14.54	102.4	A	0.9794
685.4	14.59	8.914	A	0.9794
679.8	14.71	3.29	A	0.9794
667.1	14.99	104.4	A	0.9794
661.9	15.11	87.51	A	0.9794
654.8	15.27	1.521	A	0.9794
651.4	15.35	24.28	A	0.9794
632.2	15.82	2.509	A	0.9794
628.1	15.92	17.94	A	0.9794
621.5	16.09	1.113	A	0.9794
618.3	16.17	3.829	A	0.9794
613.2	16.31	2.267	A	0.9794
612.5	16.33	30.77	A	0.9794
608.9	16.42	73.33	A	0.9794
603.7	16.57	14.37	A	0.9794
601.1	16.64	8.711	A	0.9794
591.5	16.91	0.7397	A	0.9794
563.3	17.75	2.417	A	0.9794
561.6	17.81	5.183	A	0.9794
554.7	18.03	1.492	A	0.9794
546.9	18.29	22.89	A	0.9794
541.1	18.48	3.863	A	0.9794
531.9	18.8	0.734	A	0.9794
521.4	19.18	0.3357	A	0.9794
518.3	19.3	7.353	A	0.9794
509	19.65	0.5384	A	0.9794
507.4	19.71	5.37	A	0.9794
499.4	20.02	0.1848	A	0.9794
492.1	20.32	30.36	A	0.9794
485	20.62	2.558	A	0.9794
471.8	21.2	0.0932	A	0.9794
466.2	21.45	5.07	A	0.9794
464.8	21.51	3.396	A	0.9794
453.9	22.03	1.723	A	0.9794
448.5	22.3	20.35	A	0.9794
438.2	22.82	0.5898	A	0.9794
436.3	22.92	6.528	A	0.9794
433.4	23.07	0.2722	A	0.9794
422.3	23.68	1.044	A	0.9794
420.8	23.76	1.806	A	0.9794
418.1	23.92	3.989	A	0.9794
412.9	24.22	19.68	A	0.9794
403.6	24.78	9.581	A	0.9794
398.4	25.1	1.139	A	0.9794
388.9	25.72	48.65	A	0.9794
386	25.9	2.555	A	0.9794
352.1	28.4	19.04	A	0.9794
340	29.41	13.29	A	0.9794
325.6	30.71	1.216	A	0.9794
313.3	31.92	0.7124	A	0.9794
312.5	32	0.6652	A	0.9794
298.2	33.53	0.2954	A	0.9794
294	34.02	2.635	A	0.9794
290.5	34.42	4.998	A	0.9794
282.6	35.38	0.3327	A	0.9794
262.2	38.14	0.2314	A	0.9794
259.3	38.57	0.2265	A	0.9794
245	40.82	0.6808	A	0.9794
244.5	40.89	35.21	A	0.9794
217.2	46.05	0.9127	A	0.9794
202.5	49.38	1.819	A	0.9794
193	51.8	2.528	A	0.9794
163.4	61.19	0.8223	A	0.9794
156.1	64.05	1.696	A	0.9794
146.5	68.27	0.5994	A	0.9794
142.2	70.33	0.1693	A	0.9794
131	76.31	0.6386	A	0.9794
123.6	80.92	2.867	A	0.9794
112.6	88.81	0.2395	A	0.9794
110.5	90.51	1.416	A	0.9794
99.65	100.3	0.6149	A	0.9794
88.77	112.6	0.2355	A	0.9794
70.14	142.6	0.0502	A	0.9794
66.52	150.3	0.0249	A	0.9794
57.8	173	1.131	A	0.9794
49.1	203.7	0.0294	A	0.9794
40.96	244.1	0.0682	A	0.9794
32.42	308.4	0.5766	A	0.9794
29.2	342.4	0.0731	A	0.9794
26.82	372.9	0.0946	A	0.9794
11.11	900.1	0.0987	A	0.9794
8.394	1191	0.0024	A	0.9794
5.604	1784	0.0921	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