NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3130	3.195	11.37	A	0.9597
3122	3.203	19.46	A	0.9597
3112	3.214	6.854	A	0.9597
3100	3.225	110.9	A	0.9597
3098	3.228	95.37	A	0.9597
3097	3.229	34	A	0.9597
3095	3.231	144.7	A	0.9597
3093	3.234	13.22	A	0.9597
3090	3.236	16.81	A	0.9597
3088	3.238	6.476	A	0.9597
3085	3.241	1.84	A	0.9597
3080	3.247	6.195	A	0.9597
3078	3.249	6.824	A	0.9597
3076	3.251	3.386	A	0.9597
3076	3.251	7.766	A	0.9597
3066	3.261	6.015	A	0.9597
3063	3.265	15.02	A	0.9597
3061	3.267	57.58	A	0.9597
3059	3.269	60.73	A	0.9597
3057	3.271	52.47	A	0.9597
3055	3.274	70.51	A	0.9597
3044	3.285	3.807	A	0.9597
3043	3.286	8.629	A	0.9597
3041	3.289	16.63	A	0.9597
3038	3.291	15.4	A	0.9597
3038	3.291	129	A	0.9597
1611	6.209	7.278	A	0.9691
1606	6.227	9.324	A	0.9691
1604	6.233	20.6	A	0.9691
1602	6.242	24.24	A	0.9691
1593	6.279	110.9	A	0.9691
1585	6.309	85.35	A	0.9691
1579	6.333	63.6	A	0.9691
1572	6.362	0.5906	A	0.9691
1569	6.373	143.1	A	0.9691
1564	6.393	47.05	A	0.9691
1560	6.409	348.1	A	0.9691
1554	6.435	501.3	A	0.9691
1541	6.49	803.7	A	0.9691
1535	6.515	17.71	A	0.9691
1529	6.542	156.4	A	0.9691
1517	6.59	391.5	A	0.9691
1513	6.611	85.59	A	0.9691
1502	6.658	22.35	A	0.9691
1494	6.694	44.68	A	0.9691
1488	6.719	65.01	A	0.9691
1486	6.729	39.7	A	0.9691
1474	6.784	91.61	A	0.9691
1465	6.825	28.16	A	0.9691
1462	6.84	53.26	A	0.9691
1451	6.892	157.8	A	0.9691
1446	6.915	7.276	A	0.9691
1443	6.928	94.77	A	0.9691
1440	6.946	208.1	A	0.9691
1434	6.976	7.461	A	0.9691
1431	6.99	568	A	0.9691
1415	7.068	122.9	A	0.9691
1412	7.081	4.803	A	0.9691
1399	7.148	52.22	A	0.9691
1381	7.241	14.86	A	0.9691
1369	7.304	46.66	A	0.9691
1362	7.344	110.3	A	0.9691
1359	7.361	38.54	A	0.9691
1353	7.389	166.5	A	0.9691
1342	7.451	113.7	A	0.9691
1339	7.466	26.48	A	0.9691
1333	7.502	93.76	A	0.9691
1331	7.513	386.7	A	0.9691
1326	7.539	10.2	A	0.9691
1323	7.557	2.648	A	0.9691
1319	7.583	68.83	A	0.9691
1313	7.616	30.46	A	0.9691
1307	7.649	195.9	A	0.9691
1306	7.659	164.9	A	0.9691
1302	7.678	51.82	A	0.9691
1297	7.712	54.76	A	0.9691
1289	7.757	371.3	A	0.9691
1282	7.798	169.4	A	0.9691
1274	7.852	243.7	A	0.9691
1255	7.967	29.76	A	0.9691
1251	7.992	14.97	A	0.9691
1251	7.996	51.43	A	0.9691
1238	8.075	88.98	A	0.9691
1235	8.098	17.92	A	0.9691
1224	8.17	509.3	A	0.9691
1222	8.183	286.4	A	0.9691
1220	8.194	256.7	A	0.9691
1211	8.257	40.35	A	0.9691
1209	8.272	942.1	A	0.9691
1174	8.519	957.9	A	0.9691
1170	8.549	3.514	A	0.9691
1168	8.559	1089	A	0.9691
1165	8.582	0.2089	A	0.9691
1161	8.615	62.45	A	0.9691
1160	8.62	50.67	A	0.9691
1155	8.657	794.4	A	0.9691
1145	8.731	2.595	A	0.9691
1127	8.87	96.95	A	0.9691
1124	8.893	122.6	A	0.9691
1124	8.896	5.211	A	0.9691
1106	9.042	105.1	A	0.9691
1101	9.087	4.818	A	0.9691
1084	9.225	3.339	A	0.9794
1083	9.234	33.22	A	0.9691
1070	9.344	183.1	A	0.9794
1067	9.368	11.48	A	0.9794
1060	9.434	28.93	A	0.9794
1057	9.46	34.74	A	0.9794
1050	9.528	75.57	A	0.9794
1042	9.596	12.2	A	0.9794
1032	9.685	48.56	A	0.9794
996.5	10.04	5.269	A	0.9794
995.9	10.04	101.4	A	0.9794
992.8	10.07	78.64	A	0.9794
987.2	10.13	10.04	A	0.9794
939.4	10.64	0.0269	A	0.9794
933.4	10.71	0.035	A	0.9794
930.1	10.75	0.0295	A	0.9794
927.9	10.78	0.0227	A	0.9794
915.5	10.92	1.489	A	0.9794
914.1	10.94	0.8457	A	0.9794
907.6	11.02	1.955	A	0.9794
900.5	11.11	26.83	A	0.9794
900.2	11.11	0.9433	A	0.9794
891.9	11.21	1.78	A	0.9794
888.8	11.25	49.42	A	0.9794
886	11.29	0.1634	A	0.9794
876.4	11.41	2.563	A	0.9794
865.6	11.55	3.532	A	0.9794
843.1	11.86	2.107	A	0.9794
839.4	11.91	7.166	A	0.9794
837.5	11.94	59.24	A	0.9794
835	11.98	0.2952	A	0.9794
826.5	12.1	0.2942	A	0.9794
824.4	12.13	2.272	A	0.9794
810.9	12.33	25.04	A	0.9794
804.2	12.44	6.809	A	0.9794
801.2	12.48	2.896	A	0.9794
786.7	12.71	12.51	A	0.9794
786.3	12.72	12.93	A	0.9794
780.8	12.81	2.789	A	0.9794
776.9	12.87	24.78	A	0.9794
774.6	12.91	5.963	A	0.9794
762.2	13.12	37.89	A	0.9794
761.8	13.13	3.568	A	0.9794
760.7	13.15	3.147	A	0.9794
750	13.33	9.048	A	0.9794
744.5	13.43	82.09	A	0.9794
742.5	13.47	50.44	A	0.9794
741.7	13.48	2.502	A	0.9794
739.5	13.52	1.945	A	0.9794
735.7	13.59	2.242	A	0.9794
730.8	13.68	6.745	A	0.9794
724.7	13.8	11.54	A	0.9794
723.6	13.82	15.03	A	0.9794
720.6	13.88	7.284	A	0.9794
707.7	14.13	21.37	A	0.9794
706.4	14.16	17.46	A	0.9794
704.8	14.19	0.7939	A	0.9794
700.3	14.28	2.545	A	0.9794
688.3	14.53	0.2551	A	0.9794
683.5	14.63	53.29	A	0.9794
671.6	14.89	1.662	A	0.9794
668.7	14.96	2.594	A	0.9794
655	15.27	23.04	A	0.9794
644.4	15.52	0.4198	A	0.9794
639.4	15.64	2.101	A	0.9794
635.8	15.73	0.8009	A	0.9794
629	15.9	0.2116	A	0.9794
622.6	16.06	2.696	A	0.9794
618.6	16.17	8.626	A	0.9794
613.7	16.3	10.72	A	0.9794
608.6	16.43	0.5186	A	0.9794
601.8	16.62	2.924	A	0.9794
597.5	16.74	0.9304	A	0.9794
592.2	16.88	2.275	A	0.9794
574.4	17.41	0.1271	A	0.9794
564.2	17.73	6.875	A	0.9794
561.8	17.8	0.1807	A	0.9794
556.8	17.96	0.089	A	0.9794
551.9	18.12	8.128	A	0.9794
543.1	18.41	1.006	A	0.9794
535	18.69	1.969	A	0.9794
526.6	18.99	17.52	A	0.9794
513.7	19.47	2.214	A	0.9794
511.8	19.54	2.979	A	0.9794
501	19.96	20.07	A	0.9794
485.4	20.6	0.6301	A	0.9794
476.8	20.97	1.926	A	0.9794
472.6	21.16	0.2494	A	0.9794
455.6	21.95	1.895	A	0.9794
452.4	22.1	11.31	A	0.9794
449.6	22.24	1.454	A	0.9794
444.4	22.5	3.728	A	0.9794
440.4	22.7	3.832	A	0.9794
431.1	23.2	1.781	A	0.9794
424.6	23.55	37.52	A	0.9794
416.4	24.02	7.799	A	0.9794
403.9	24.76	15.86	A	0.9794
401.8	24.89	3.139	A	0.9794
388.7	25.72	0.3437	A	0.9794
367.6	27.2	8.331	A	0.9794
361.2	27.69	0.4245	A	0.9794
339.9	29.42	1.272	A	0.9794
330	30.31	4.185	A	0.9794
304.2	32.87	3.574	A	0.9794
301.9	33.12	0.424	A	0.9794
294.3	33.98	0.4386	A	0.9794
288.6	34.65	0.1342	A	0.9794
277.6	36.02	2.179	A	0.9794
274.4	36.44	0.5952	A	0.9794
269	37.17	0.5504	A	0.9794
252.3	39.64	0.2215	A	0.9794
233.7	42.79	1.696	A	0.9794
212.2	47.11	0.3673	A	0.9794
184.2	54.29	0.0156	A	0.9794
176.1	56.8	0.4208	A	0.9794
162.8	61.41	0.3502	A	0.9794
151	66.23	1.036	A	0.9794
137.2	72.89	0.3443	A	0.9794
135.2	73.97	0.1342	A	0.9794
133.4	74.99	0.2875	A	0.9794
107.6	92.96	0.0981	A	0.9794
92.86	107.7	0.0412	A	0.9794
76.25	131.1	0.1028	A	0.9794
71.77	139.3	0.0373	A	0.9794
69.35	144.2	0.3677	A	0.9794
60.24	166	0.3342	A	0.9794
51.24	195.1	0.1992	A	0.9794
42.82	233.5	0.0089	A	0.9794
30.44	328.5	0.0065	A	0.9794
21.04	475.3	0.036	A	0.9794
10.81	925	0.0005	A	0.9794
9.007	1110	0.01	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