NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3160	3.164	4.079	A	0.9597
3158	3.167	3.942	A	0.9597
3136	3.188	24.36	A	0.9597
3135	3.19	10.06	A	0.9597
3131	3.194	20.75	A	0.9597
3128	3.196	13.45	A	0.9597
3128	3.197	1.143	A	0.9597
3116	3.209	0.5226	A	0.9597
3113	3.212	5.552	A	0.9597
3113	3.212	4.334	A	0.9597
3112	3.213	6.223	A	0.9597
3111	3.215	2.997	A	0.9597
3109	3.217	0.3515	A	0.9597
3108	3.218	4.676	A	0.9597
3105	3.22	5.14	A	0.9597
3103	3.223	4.275	A	0.9597
3096	3.23	3.414	A	0.9597
3096	3.23	0.4976	A	0.9597
3095	3.231	2.841	A	0.9597
3094	3.232	3.555	A	0.9597
3092	3.234	0.292	A	0.9597
3086	3.241	0.4592	A	0.9597
3085	3.241	0.0587	A	0.9597
3085	3.241	0.6051	A	0.9597
1602	6.244	16.24	A	0.9691
1598	6.256	55.36	A	0.9691
1594	6.275	44.94	A	0.9691
1591	6.286	22.3	A	0.9691
1573	6.356	206.5	A	0.9691
1571	6.367	241.2	A	0.9691
1565	6.389	189.8	A	0.9691
1562	6.401	69.34	A	0.9691
1558	6.418	34.64	A	0.9691
1552	6.444	309.8	A	0.9691
1547	6.464	291.8	A	0.9691
1541	6.49	22.63	A	0.9691
1536	6.512	200.4	A	0.9691
1531	6.533	78.29	A	0.9691
1522	6.571	88.13	A	0.9691
1513	6.61	99.08	A	0.9691
1509	6.626	13.17	A	0.9691
1507	6.636	78.84	A	0.9691
1493	6.699	11.91	A	0.9691
1487	6.724	67.81	A	0.9691
1477	6.771	37.8	A	0.9691
1473	6.788	160.7	A	0.9691
1468	6.81	32.68	A	0.9691
1466	6.822	275.8	A	0.9691
1460	6.85	46.69	A	0.9691
1455	6.875	140.7	A	0.9691
1447	6.909	29.4	A	0.9691
1442	6.937	38.9	A	0.9691
1437	6.958	161.7	A	0.9691
1426	7.014	116.2	A	0.9691
1415	7.069	30.6	A	0.9691
1408	7.1	13.83	A	0.9691
1387	7.209	295.9	A	0.9691
1386	7.215	54.48	A	0.9691
1382	7.235	50.36	A	0.9691
1376	7.269	78.2	A	0.9691
1372	7.291	96.86	A	0.9691
1368	7.31	21.38	A	0.9691
1359	7.359	43.84	A	0.9691
1354	7.386	52.65	A	0.9691
1345	7.436	78.39	A	0.9691
1344	7.44	175.8	A	0.9691
1340	7.464	168.1	A	0.9691
1334	7.494	58.64	A	0.9691
1333	7.503	291.5	A	0.9691
1326	7.539	144.6	A	0.9691
1321	7.569	228.4	A	0.9691
1319	7.582	186.3	A	0.9691
1316	7.598	33.66	A	0.9691
1302	7.683	113.9	A	0.9691
1296	7.718	380.2	A	0.9691
1285	7.784	10.57	A	0.9691
1279	7.817	21.17	A	0.9691
1271	7.869	85.49	A	0.9691
1262	7.926	433.4	A	0.9691
1257	7.956	96.16	A	0.9691
1252	7.986	46.27	A	0.9691
1251	7.996	36.56	A	0.9691
1249	8.007	84.66	A	0.9691
1238	8.075	29.54	A	0.9691
1221	8.191	177	A	0.9691
1212	8.25	5.556	A	0.9691
1197	8.355	28.82	A	0.9691
1192	8.386	91.7	A	0.9691
1189	8.412	632.5	A	0.9691
1183	8.456	154.5	A	0.9691
1178	8.489	1.08	A	0.9691
1173	8.525	457.7	A	0.9691
1167	8.567	28.75	A	0.9691
1161	8.616	8.433	A	0.9691
1139	8.778	141.4	A	0.9691
1128	8.866	22.3	A	0.9691
1122	8.91	29.26	A	0.9691
1115	8.966	17.32	A	0.9691
1111	8.998	7.132	A	0.9691
1099	9.099	6.753	A	0.9691
1093	9.152	27.92	A	0.9691
1088	9.195	102.5	A	0.9794
1067	9.371	11.42	A	0.9794
1060	9.432	10.6	A	0.9794
1055	9.477	36.22	A	0.9794
1047	9.548	133.3	A	0.9794
1036	9.656	17.37	A	0.9794
1031	9.704	50.08	A	0.9794
996.3	10.04	6.288	A	0.9794
993.9	10.06	0.0422	A	0.9794
993.1	10.07	1.041	A	0.9794
991.9	10.08	5.075	A	0.9794
990.9	10.09	193.6	A	0.9794
985.9	10.14	2.589	A	0.9794
980.7	10.2	0.0694	A	0.9794
973.5	10.27	0.0055	A	0.9794
958.1	10.44	0.0241	A	0.9794
949	10.54	0.1559	A	0.9794
944.7	10.59	0.8234	A	0.9794
938.5	10.66	0.2369	A	0.9794
930	10.75	0.0653	A	0.9794
927.3	10.78	8.048	A	0.9794
909.7	10.99	0.0535	A	0.9794
899.4	11.12	11.1	A	0.9794
896.9	11.15	0.448	A	0.9794
891.3	11.22	70.1	A	0.9794
861.5	11.61	13.21	A	0.9794
859.3	11.64	1.379	A	0.9794
855.7	11.69	1.394	A	0.9794
853.5	11.72	0.0095	A	0.9794
848.9	11.78	4.547	A	0.9794
836.7	11.95	2.222	A	0.9794
831.7	12.02	32.07	A	0.9794
819.4	12.2	21.33	A	0.9794
813	12.3	17.31	A	0.9794
811.5	12.32	12.82	A	0.9794
806	12.41	0.1301	A	0.9794
788.2	12.69	47.49	A	0.9794
786.6	12.71	167.1	A	0.9794
773.5	12.93	16.25	A	0.9794
762.7	13.11	2.167	A	0.9794
758.9	13.18	22.02	A	0.9794
757.1	13.21	130.7	A	0.9794
752.7	13.29	32.77	A	0.9794
742.7	13.47	1.425	A	0.9794
738.2	13.55	33.3	A	0.9794
737.8	13.55	89.98	A	0.9794
733.6	13.63	1.403	A	0.9794
713.6	14.01	6.218	A	0.9794
711.3	14.06	0.1002	A	0.9794
709.2	14.1	2.567	A	0.9794
707.3	14.14	18.27	A	0.9794
700.1	14.28	79.11	A	0.9794
699.4	14.3	5.288	A	0.9794
679.2	14.72	23.52	A	0.9794
674.2	14.83	0.2764	A	0.9794
672	14.88	0.6727	A	0.9794
665.2	15.03	13.04	A	0.9794
662	15.11	0.8074	A	0.9794
654.9	15.27	3.368	A	0.9794
653.2	15.31	0.9897	A	0.9794
635.7	15.73	115.2	A	0.9794
630.9	15.85	0.96	A	0.9794
623.9	16.03	6.06	A	0.9794
623.2	16.05	0.3402	A	0.9794
610.2	16.39	7.505	A	0.9794
607.6	16.46	4.772	A	0.9794
605.7	16.51	1.573	A	0.9794
604.2	16.55	2.888	A	0.9794
588.6	16.99	8.208	A	0.9794
583.9	17.13	0.2775	A	0.9794
579	17.27	0.2719	A	0.9794
565.5	17.69	4.932	A	0.9794
561.4	17.81	0.8019	A	0.9794
556.8	17.96	29.54	A	0.9794
540.5	18.5	3.563	A	0.9794
537	18.62	0.1763	A	0.9794
526.8	18.98	1.249	A	0.9794
515.5	19.4	3.895	A	0.9794
511.6	19.55	1.738	A	0.9794
504.9	19.81	8.376	A	0.9794
490.3	20.4	0.0802	A	0.9794
484.3	20.65	0.1704	A	0.9794
482.5	20.73	11.33	A	0.9794
469	21.32	0.2779	A	0.9794
466.2	21.45	0.0957	A	0.9794
461.8	21.65	1.11	A	0.9794
457.2	21.87	1.824	A	0.9794
446.9	22.37	0.4287	A	0.9794
435.2	22.98	2.297	A	0.9794
432.1	23.14	2.114	A	0.9794
430.4	23.23	1.058	A	0.9794
425.4	23.51	15.77	A	0.9794
392.7	25.46	24.88	A	0.9794
390.2	25.63	0.4054	A	0.9794
379.1	26.38	2.049	A	0.9794
370.7	26.97	3.498	A	0.9794
332.3	30.09	5.808	A	0.9794
317.9	31.45	0.9241	A	0.9794
312.7	31.98	29.9	A	0.9794
307.6	32.51	0.0676	A	0.9794
300.8	33.24	0.7011	A	0.9794
298.7	33.48	3.324	A	0.9794
293	34.13	0.2466	A	0.9794
288.3	34.69	15.54	A	0.9794
282	35.47	0.2576	A	0.9794
266.9	37.46	0.1816	A	0.9794
262.9	38.04	0.0869	A	0.9794
226.3	44.19	0.2474	A	0.9794
220.6	45.33	0.2564	A	0.9794
189	52.92	4.593	A	0.9794
179.6	55.68	26.12	A	0.9794
172.8	57.88	0.5998	A	0.9794
159	62.9	3.065	A	0.9794
144.3	69.28	1.709	A	0.9794
140.1	71.39	0.8117	A	0.9794
115.4	86.64	1.244	A	0.9794
109.4	91.38	0.583	A	0.9794
98.3	101.7	0.4676	A	0.9794
89.86	111.3	0.1723	A	0.9794
71.64	139.6	1.773	A	0.9794
69.24	144.4	0.0652	A	0.9794
53.14	188.2	0.1499	A	0.9794
51.51	194.1	0.7167	A	0.9794
27.46	364.2	0.5105	A	0.9794
20.41	489.9	0.0513	A	0.9794
16.04	623.6	0.1398	A	0.9794
6.956	1438	0.0109	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