NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3128	3.197	9.826	A	0.9597
3123	3.202	48.11	A	0.9597
3122	3.203	13.08	A	0.9597
3109	3.216	12.59	A	0.9597
3104	3.222	56.42	A	0.9597
3103	3.223	63.17	A	0.9597
3100	3.225	63.07	A	0.9597
3098	3.228	165.7	A	0.9597
3097	3.229	35.3	A	0.9597
3092	3.234	10.76	A	0.9597
3090	3.236	2.373	A	0.9597
3088	3.238	11.74	A	0.9597
3086	3.24	3.68	A	0.9597
3084	3.243	6.551	A	0.9597
3082	3.244	11.41	A	0.9597
3082	3.245	5.194	A	0.9597
3081	3.246	8.991	A	0.9597
3080	3.247	1.337	A	0.9597
3076	3.251	23.27	A	0.9597
3066	3.261	5.665	A	0.9597
3061	3.266	123.3	A	0.9597
3060	3.268	62.3	A	0.9597
3057	3.271	101.8	A	0.9597
3051	3.277	24.19	A	0.9597
3047	3.282	51.67	A	0.9597
3045	3.284	27.34	A	0.9597
3044	3.286	5.658	A	0.9597
3043	3.286	78.57	A	0.9597
3042	3.287	182.1	A	0.9597
3040	3.289	36.9	A	0.9597
1610	6.211	12.54	A	0.9691
1608	6.22	18.22	A	0.9691
1606	6.228	3.082	A	0.9691
1601	6.245	14.4	A	0.9691
1596	6.265	3.894	A	0.9691
1590	6.291	729.6	A	0.9691
1586	6.307	164	A	0.9691
1581	6.326	539	A	0.9691
1580	6.329	51.78	A	0.9691
1576	6.346	10.44	A	0.9691
1573	6.359	148	A	0.9691
1567	6.38	1126	A	0.9691
1565	6.391	3508	A	0.9691
1556	6.425	1683	A	0.9691
1555	6.43	1254	A	0.9691
1537	6.505	38.18	A	0.9691
1536	6.511	48.17	A	0.9691
1528	6.546	1.96	A	0.9691
1503	6.654	2.315	A	0.9691
1501	6.662	39.69	A	0.9691
1495	6.691	46.88	A	0.9691
1489	6.718	57.24	A	0.9691
1488	6.72	15.72	A	0.9691
1484	6.737	514.8	A	0.9691
1478	6.764	198.5	A	0.9691
1473	6.789	322.1	A	0.9691
1468	6.812	19.24	A	0.9691
1465	6.824	511.3	A	0.9691
1452	6.887	94.3	A	0.9691
1447	6.909	7.715	A	0.9691
1441	6.937	195.1	A	0.9691
1435	6.968	143.1	A	0.9691
1430	6.994	166.4	A	0.9691
1421	7.037	4.537	A	0.9691
1413	7.077	12.48	A	0.9691
1396	7.164	48.97	A	0.9691
1388	7.204	130.6	A	0.9691
1386	7.215	96.65	A	0.9691
1370	7.3	122.6	A	0.9691
1366	7.321	563.2	A	0.9691
1352	7.395	9.421	A	0.9691
1346	7.431	6.501	A	0.9691
1343	7.446	24.9	A	0.9691
1342	7.452	329.3	A	0.9691
1339	7.47	54.2	A	0.9691
1335	7.493	671.8	A	0.9691
1331	7.514	326.9	A	0.9691
1327	7.534	2.466	A	0.9691
1316	7.597	563.5	A	0.9691
1313	7.617	37.88	A	0.9691
1311	7.63	307.2	A	0.9691
1306	7.654	12.03	A	0.9691
1300	7.692	43.41	A	0.9691
1300	7.694	38.75	A	0.9691
1294	7.73	279.1	A	0.9691
1288	7.764	70.77	A	0.9691
1283	7.794	124.2	A	0.9691
1277	7.832	1067	A	0.9691
1269	7.88	12.5	A	0.9691
1266	7.899	15.49	A	0.9691
1257	7.956	95.15	A	0.9691
1254	7.976	905.3	A	0.9691
1250	7.998	374.4	A	0.9691
1247	8.022	47.17	A	0.9691
1241	8.055	951.5	A	0.9691
1233	8.107	45.32	A	0.9691
1228	8.14	69.54	A	0.9691
1224	8.17	4413	A	0.9691
1213	8.243	12.2	A	0.9691
1206	8.295	6.51	A	0.9691
1200	8.336	23.4	A	0.9691
1191	8.393	119.9	A	0.9691
1188	8.421	103.1	A	0.9691
1181	8.469	88.29	A	0.9691
1166	8.574	4.593	A	0.9691
1164	8.589	16.55	A	0.9691
1162	8.602	28.8	A	0.9691
1152	8.681	0.6025	A	0.9691
1141	8.767	4.012	A	0.9691
1139	8.776	1.513	A	0.9691
1118	8.947	22.31	A	0.9691
1114	8.975	79.12	A	0.9691
1111	9.005	1.955	A	0.9691
1104	9.056	86.83	A	0.9691
1103	9.07	152.5	A	0.9691
1099	9.101	0.1164	A	0.9691
1089	9.185	14.77	A	0.9691
1081	9.248	19.26	A	0.9794
1077	9.288	5.094	A	0.9794
1067	9.37	17.82	A	0.9794
1067	9.373	25.04	A	0.9794
1064	9.402	12.09	A	0.9794
1056	9.466	149.6	A	0.9794
1050	9.52	1.1	A	0.9794
1025	9.752	156.8	A	0.9794
1001	9.995	12.03	A	0.9794
998.8	10.01	8.023	A	0.9794
993	10.07	9.402	A	0.9794
989.1	10.11	27	A	0.9794
987.6	10.13	223.3	A	0.9794
940.7	10.63	0.0744	A	0.9794
937	10.67	0.0353	A	0.9794
930.6	10.75	0.0197	A	0.9794
927.5	10.78	26.78	A	0.9794
926.7	10.79	7.435	A	0.9794
920.4	10.86	0.4794	A	0.9794
918.1	10.89	5.279	A	0.9794
910.6	10.98	0.8398	A	0.9794
902.8	11.08	1.115	A	0.9794
901.4	11.09	3.005	A	0.9794
893.3	11.19	1.132	A	0.9794
889.4	11.24	68.49	A	0.9794
878.3	11.39	1.303	A	0.9794
861.8	11.6	3.171	A	0.9794
854.2	11.71	1.686	A	0.9794
847.3	11.8	28.55	A	0.9794
845.1	11.83	0.8473	A	0.9794
842.4	11.87	7.55	A	0.9794
839.9	11.91	7.311	A	0.9794
836.5	11.95	2.815	A	0.9794
832.6	12.01	5.078	A	0.9794
829	12.06	0.628	A	0.9794
822.5	12.16	0.9658	A	0.9794
815.7	12.26	13.14	A	0.9794
809.8	12.35	2.576	A	0.9794
806.2	12.4	9.238	A	0.9794
799.8	12.5	12	A	0.9794
796.6	12.55	8.847	A	0.9794
790.3	12.65	12.48	A	0.9794
787.5	12.7	5.321	A	0.9794
782.7	12.78	2.388	A	0.9794
780.2	12.82	16.64	A	0.9794
773.1	12.94	69.81	A	0.9794
771.9	12.96	164.5	A	0.9794
769.2	13	26.48	A	0.9794
753	13.28	6.643	A	0.9794
750.2	13.33	10.1	A	0.9794
749.6	13.34	13.69	A	0.9794
748.2	13.37	83.4	A	0.9794
745.8	13.41	16.28	A	0.9794
739	13.53	33.82	A	0.9794
736.6	13.58	39.43	A	0.9794
730.5	13.69	1.387	A	0.9794
724.8	13.8	2.001	A	0.9794
722.9	13.83	1.85	A	0.9794
722.1	13.85	1.404	A	0.9794
717.9	13.93	5.473	A	0.9794
703.2	14.22	0.3873	A	0.9794
700.4	14.28	0.6049	A	0.9794
695.1	14.39	0.1781	A	0.9794
691.8	14.45	33.79	A	0.9794
686.4	14.57	1.432	A	0.9794
679.7	14.71	7.267	A	0.9794
677.2	14.77	1.089	A	0.9794
663.8	15.06	41.84	A	0.9794
656.9	15.22	8.926	A	0.9794
653.6	15.3	2.621	A	0.9794
651.7	15.34	14.24	A	0.9794
638.6	15.66	10.22	A	0.9794
626.8	15.95	2.373	A	0.9794
625.9	15.98	7.826	A	0.9794
621.6	16.09	13.68	A	0.9794
616.2	16.23	4.894	A	0.9794
609.7	16.4	0.0733	A	0.9794
607	16.47	0.6833	A	0.9794
605.4	16.52	2.538	A	0.9794
599.3	16.69	1.607	A	0.9794
595.9	16.78	4.006	A	0.9794
583.4	17.14	0.1959	A	0.9794
579.2	17.26	0.8075	A	0.9794
564.3	17.72	19.14	A	0.9794
556.7	17.96	1.018	A	0.9794
552	18.11	1.727	A	0.9794
548	18.25	2.14	A	0.9794
541.8	18.46	0.9509	A	0.9794
527.5	18.96	0.1485	A	0.9794
514.3	19.45	12.83	A	0.9794
505.5	19.78	2.04	A	0.9794
504.3	19.83	0.2435	A	0.9794
490.6	20.38	0.6902	A	0.9794
484.9	20.62	0.0427	A	0.9794
478.5	20.9	1.222	A	0.9794
469.5	21.3	2.384	A	0.9794
465	21.5	1.187	A	0.9794
458.6	21.81	104.4	A	0.9794
453	22.08	21.34	A	0.9794
450	22.22	37.58	A	0.9794
446.7	22.39	38.86	A	0.9794
442.8	22.58	10.69	A	0.9794
428.7	23.33	8.671	A	0.9794
419.7	23.83	2.817	A	0.9794
416	24.04	0.063	A	0.9794
409.7	24.41	73.04	A	0.9794
408.2	24.5	1.402	A	0.9794
400.9	24.94	0.8763	A	0.9794
390.6	25.6	30.16	A	0.9794
387.7	25.79	15.8	A	0.9794
357.1	28	1.977	A	0.9794
349.2	28.64	4.479	A	0.9794
333.5	29.99	4.711	A	0.9794
327	30.59	1.244	A	0.9794
314.7	31.78	0.0545	A	0.9794
309.1	32.35	0.3345	A	0.9794
302.6	33.05	0.8076	A	0.9794
294.9	33.91	17.66	A	0.9794
293.2	34.1	0.9616	A	0.9794
273.7	36.54	0.4345	A	0.9794
272.3	36.72	3.559	A	0.9794
241.7	41.37	2.569	A	0.9794
237	42.19	0.3985	A	0.9794
212.1	47.15	0.1367	A	0.9794
204.5	48.91	0.4614	A	0.9794
190.5	52.49	0.3811	A	0.9794
172.2	58.07	0.3786	A	0.9794
170.7	58.59	0.1203	A	0.9794
148	67.58	0.1346	A	0.9794
138.5	72.2	0.524	A	0.9794
126.1	79.3	0.5653	A	0.9794
123	81.29	0.6326	A	0.9794
111.7	89.54	1.115	A	0.9794
109.6	91.22	0.2199	A	0.9794
101.2	98.83	0.2111	A	0.9794
91.15	109.7	0.9209	A	0.9794
89.55	111.7	0.0633	A	0.9794
70.84	141.2	0.0196	A	0.9794
69.34	144.2	0.0666	A	0.9794
53.35	187.4	0.0448	A	0.9794
49.37	202.6	0.2563	A	0.9794
34.69	288.3	0.009	A	0.9794
21.79	458.8	0.0505	A	0.9794
16.32	612.8	0.0258	A	0.9794
14.89	671.5	0.0033	A	0.9794
8.696	1150	0.0127	A	0.9794
4.056	2465	0.0087	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