NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3145	3.18	11.15	A	0.9597
3114	3.211	48.27	A	0.9597
3112	3.213	46.36	A	0.9597
3110	3.216	23.84	A	0.9597
3110	3.216	37.9	A	0.9597
3107	3.219	2.756	A	0.9597
3099	3.227	10.99	A	0.9597
3094	3.232	1.45	A	0.9597
3094	3.232	13.61	A	0.9597
3092	3.235	3.322	A	0.9597
3089	3.237	1.464	A	0.9597
3089	3.238	2.553	A	0.9597
3083	3.243	1.008	A	0.9597
3073	3.254	33.67	A	0.9597
3073	3.255	43.96	A	0.9597
3064	3.264	36.41	A	0.9597
3063	3.265	19.21	A	0.9597
3062	3.265	8.004	A	0.9597
3059	3.269	0.7517	A	0.9597
3059	3.27	1.119	A	0.9597
1615	6.191	1.793	A	0.9691
1615	6.192	0.1633	A	0.9691
1605	6.229	6.358	A	0.9691
1604	6.234	2.615	A	0.9691
1602	6.242	3.008	A	0.9691
1598	6.257	5.984	A	0.9691
1598	6.258	23.15	A	0.9691
1591	6.285	2.932	A	0.9691
1588	6.298	1.907	A	0.9691
1583	6.316	2.164	A	0.9691
1580	6.328	0.4873	A	0.9691
1555	6.431	0.4413	A	0.9691
1541	6.488	3.597	A	0.9691
1531	6.532	5.04	A	0.9691
1503	6.655	1.28	A	0.9691
1492	6.702	2.245	A	0.9691
1491	6.709	2.22	A	0.9691
1486	6.727	6.454	A	0.9691
1472	6.793	17.57	A	0.9691
1466	6.819	1.259	A	0.9691
1463	6.838	10.45	A	0.9691
1445	6.918	13.78	A	0.9691
1434	6.974	5.288	A	0.9691
1422	7.031	15.32	A	0.9691
1405	7.116	3.291	A	0.9691
1397	7.156	42.12	A	0.9691
1382	7.234	8.982	A	0.9691
1368	7.311	1.807	A	0.9691
1357	7.371	0.6348	A	0.9691
1356	7.376	1.615	A	0.9691
1346	7.43	13.82	A	0.9691
1343	7.446	6.059	A	0.9691
1338	7.474	1.571	A	0.9691
1333	7.502	2.881	A	0.9691
1328	7.533	1.296	A	0.9691
1321	7.57	0.3972	A	0.9691
1315	7.602	2.674	A	0.9691
1308	7.646	0.4343	A	0.9691
1305	7.663	2.412	A	0.9691
1282	7.802	0.8541	A	0.9691
1276	7.834	0.3146	A	0.9691
1269	7.878	6.365	A	0.9691
1261	7.927	2.939	A	0.9691
1255	7.969	1.411	A	0.9691
1244	8.036	2.226	A	0.9691
1243	8.047	0.2324	A	0.9691
1226	8.158	2.169	A	0.9691
1224	8.169	0.2319	A	0.9691
1211	8.258	0.0835	A	0.9691
1202	8.317	0.719	A	0.9691
1182	8.463	1.325	A	0.9691
1176	8.505	0.4274	A	0.9691
1169	8.555	3.267	A	0.9691
1164	8.593	0.0647	A	0.9691
1150	8.695	0.7718	A	0.9691
1136	8.806	1.144	A	0.9691
1124	8.9	0.0751	A	0.9691
1118	8.943	3.12	A	0.9691
1110	9.011	2.625	A	0.9691
1104	9.06	2.679	A	0.9691
1087	9.201	1.748	A	0.9691
1084	9.226	1.222	A	0.9794
1078	9.28	1.301	A	0.9794
1069	9.353	6.125	A	0.9794
1057	9.463	0.8663	A	0.9794
1042	9.593	0.0887	A	0.9794
1006	9.938	0.9105	A	0.9794
1006	9.942	1.506	A	0.9794
991.2	10.09	0.3724	A	0.9794
957.7	10.44	0.0108	A	0.9794
956.2	10.46	0.006	A	0.9794
944	10.59	0.2927	A	0.9794
939.2	10.65	0.4634	A	0.9794
934.8	10.7	0.019	A	0.9794
919.6	10.87	0.1269	A	0.9794
912.8	10.96	0.8841	A	0.9794
910.3	10.99	0.2047	A	0.9794
899.8	11.11	0.0945	A	0.9794
882.6	11.33	0.6027	A	0.9794
872.4	11.46	0.0352	A	0.9794
869.6	11.5	0.6654	A	0.9794
856.9	11.67	0.8272	A	0.9794
855.7	11.69	0.1181	A	0.9794
847	11.81	0.1752	A	0.9794
845.4	11.83	0.248	A	0.9794
837.3	11.94	1.776	A	0.9794
814.7	12.27	3.245	A	0.9794
805.6	12.41	0.8818	A	0.9794
803.8	12.44	3.1	A	0.9794
797	12.55	21.66	A	0.9794
793	12.61	0.9749	A	0.9794
786.8	12.71	1.492	A	0.9794
783.5	12.76	68.83	A	0.9794
757	13.21	45.9	A	0.9794
753.8	13.27	37.08	A	0.9794
753	13.28	3.31	A	0.9794
746.6	13.39	23.63	A	0.9794
742.8	13.46	22.14	A	0.9794
734.9	13.61	1.536	A	0.9794
728.8	13.72	0.1972	A	0.9794
725.3	13.79	0.1538	A	0.9794
721.7	13.86	0.2494	A	0.9794
716.9	13.95	4.234	A	0.9794
713.9	14.01	0.0577	A	0.9794
694.5	14.4	2.656	A	0.9794
683.8	14.62	0.0764	A	0.9794
669.9	14.93	0.0282	A	0.9794
656.6	15.23	3.888	A	0.9794
645.5	15.49	0.1117	A	0.9794
631.3	15.84	1.51	A	0.9794
623.2	16.05	0.9749	A	0.9794
619.6	16.14	1.526	A	0.9794
618.2	16.18	1.357	A	0.9794
611.7	16.35	6.703	A	0.9794
604.1	16.55	2.47	A	0.9794
600.3	16.66	1.333	A	0.9794
590.3	16.94	0.4858	A	0.9794
572.2	17.48	0.0891	A	0.9794
550.4	18.17	6.449	A	0.9794
549.7	18.19	5.43	A	0.9794
540.3	18.51	1.485	A	0.9794
534.2	18.72	0.9811	A	0.9794
523.2	19.11	0.7469	A	0.9794
517.7	19.31	0.2702	A	0.9794
513.1	19.49	2.219	A	0.9794
497.6	20.1	0.3115	A	0.9794
488.3	20.48	0.966	A	0.9794
477.9	20.93	0.2746	A	0.9794
458.1	21.83	0.1932	A	0.9794
453.4	22.06	0.8471	A	0.9794
440.8	22.69	0.1115	A	0.9794
435.7	22.95	1.763	A	0.9794
427.9	23.37	0.3582	A	0.9794
414.3	24.14	0.2152	A	0.9794
382.1	26.17	0.1758	A	0.9794
370.6	26.99	0.2128	A	0.9794
345.2	28.97	0.0412	A	0.9794
342.4	29.21	0.0289	A	0.9794
330.5	30.26	0.0662	A	0.9794
328.4	30.45	0.3626	A	0.9794
303.1	32.99	0.5078	A	0.9794
296.3	33.75	0.0544	A	0.9794
286.5	34.9	0.1826	A	0.9794
281.8	35.49	0.0324	A	0.9794
261.1	38.29	0.0168	A	0.9794
246	40.65	0.1547	A	0.9794
214.3	46.67	0.2052	A	0.9794
203.8	49.06	0.1564	A	0.9794
172.5	57.98	0.3535	A	0.9794
145.9	68.54	0.5888	A	0.9794
125.4	79.74	0.1764	A	0.9794
123.5	81	0.6736	A	0.9794
116.3	85.99	0.1486	A	0.9794
111.1	90.03	0.1981	A	0.9794
76.76	130.3	0.7526	A	0.9794
70.41	142	0.0065	A	0.9794
53.03	188.6	0.2141	A	0.9794
31.09	321.7	0.0491	A	0.9794
10.26	975.1	0.0029	A	0.9794
8.3	1205	0.0009	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