NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3141	3.184	5.133	A	0.9597
3137	3.188	33.59	A	0.9597
3137	3.188	11.28	B	0.9597
3121	3.204	14.32	B	0.9597
3108	3.217	18.44	A	0.9597
3108	3.217	74.59	B	0.9597
3097	3.229	0.5059	A	0.9597
3095	3.231	8.13	B	0.9597
3093	3.233	17.52	A	0.9597
3092	3.234	26.93	A	0.9597
3092	3.235	24.67	B	0.9597
3090	3.236	8.371	B	0.9597
3088	3.238	2.265	A	0.9597
3088	3.238	4.76	B	0.9597
3074	3.253	17.71	A	0.9597
3074	3.254	53.48	B	0.9597
3073	3.254	10.74	A	0.9597
3072	3.256	64.22	A	0.9597
3072	3.256	14.18	B	0.9597
3059	3.269	0.9712	A	0.9597
3059	3.269	1.703	B	0.9597
3059	3.269	0.0209	B	0.9597
3058	3.27	0.7717	A	0.9597
3058	3.27	0.3834	B	0.9597
1621	6.169	0.0013	B	0.9691
1618	6.182	0.0013	A	0.9691
1615	6.192	0.1253	B	0.9691
1612	6.202	0.0692	A	0.9691
1612	6.203	0.9434	B	0.9691
1608	6.219	0.843	B	0.9691
1603	6.239	0.1606	A	0.9691
1584	6.313	0.0362	A	0.9691
1583	6.318	0.0073	B	0.9691
1577	6.339	0.1352	A	0.9691
1573	6.358	0.2442	B	0.9691
1573	6.359	0.2822	A	0.9691
1549	6.456	3.166	B	0.9691
1529	6.539	0.0502	A	0.9691
1510	6.621	53.92	B	0.9691
1505	6.645	45.47	A	0.9691
1497	6.682	2.854	B	0.9691
1491	6.706	0.363	A	0.9691
1473	6.789	0.392	A	0.9691
1454	6.877	3.238	B	0.9691
1453	6.881	2.67	B	0.9691
1451	6.891	7.655	A	0.9691
1448	6.906	0.0634	B	0.9691
1443	6.929	1.664	A	0.9691
1437	6.959	4.794	A	0.9691
1434	6.974	71.75	B	0.9691
1401	7.138	26.82	B	0.9691
1400	7.145	30.16	A	0.9691
1343	7.447	0.0122	B	0.9691
1342	7.451	0.0181	A	0.9691
1334	7.494	0.0221	A	0.9691
1332	7.51	0.0046	B	0.9691
1327	7.536	0.1362	B	0.9691
1324	7.552	0.0314	A	0.9691
1323	7.557	0.1615	A	0.9691
1313	7.614	0.4429	B	0.9691
1312	7.624	0.1904	A	0.9691
1307	7.653	4.561	A	0.9691
1305	7.662	8.359	B	0.9691
1295	7.725	5.864	B	0.9691
1291	7.744	0.1356	A	0.9691
1280	7.811	1.351	B	0.9691
1266	7.897	0.8623	A	0.9691
1247	8.022	0.2934	B	0.9691
1239	8.073	0.6173	A	0.9691
1237	8.087	0.6343	B	0.9691
1228	8.146	0.0222	A	0.9691
1224	8.172	2.169	B	0.9691
1216	8.222	0.2699	A	0.9691
1210	8.267	0.5221	B	0.9691
1193	8.382	2.227	A	0.9691
1176	8.501	3.139	B	0.9691
1176	8.507	0.0009	A	0.9691
1172	8.534	1.197	A	0.9691
1166	8.578	0.013	A	0.9691
1166	8.578	0.0399	B	0.9691
1131	8.843	0.0944	A	0.9691
1129	8.854	0.0027	B	0.9691
1119	8.934	0.0064	B	0.9691
1107	9.031	0.0702	A	0.9691
1107	9.032	0.0007	B	0.9691
1079	9.271	0.4522	A	0.9794
1076	9.293	4.572	B	0.9794
1070	9.342	8.21	A	0.9794
1070	9.342	1.424	B	0.9794
1063	9.405	2.08	B	0.9794
1063	9.411	0.2127	A	0.9794
1050	9.523	3.098	A	0.9794
1008	9.918	0.3282	B	0.9794
1006	9.943	2.917	A	0.9794
1001	9.994	0.7108	B	0.9794
997.8	10.02	0.4369	A	0.9794
992.7	10.07	0.0032	B	0.9794
958.7	10.43	0.0005	B	0.9794
958.7	10.43	0	A	0.9794
954.6	10.48	0.0024	A	0.9794
952.8	10.49	0.0003	B	0.9794
952.4	10.5	0.001	A	0.9794
920.2	10.87	3.85	B	0.9794
919.1	10.88	0.0016	A	0.9794
913.5	10.95	0.2804	B	0.9794
905.8	11.04	0.0003	A	0.9794
905.6	11.04	0.1938	B	0.9794
889.7	11.24	0.0073	A	0.9794
855.1	11.7	0.0007	A	0.9794
854.8	11.7	4.683	B	0.9794
851.6	11.74	0.8763	B	0.9794
851.3	11.75	0.0027	A	0.9794
849.5	11.77	0.4536	B	0.9794
846.7	11.81	0.0036	A	0.9794
839.7	11.91	1.516	B	0.9794
834	11.99	0.0339	A	0.9794
806.6	12.4	46.88	B	0.9794
786.6	12.71	0.0391	A	0.9794
784.2	12.75	0.0028	A	0.9794
778.1	12.85	0.4841	B	0.9794
773.3	12.93	0.0072	A	0.9794
764	13.09	0.0345	B	0.9794
760	13.16	0.0295	A	0.9794
759.2	13.17	1.868	B	0.9794
753.9	13.26	100.6	B	0.9794
753.7	13.27	0.1381	A	0.9794
751.7	13.3	76.1	B	0.9794
738.3	13.54	0.1124	A	0.9794
730.7	13.69	0.1445	A	0.9794
718.6	13.92	0.0932	B	0.9794
716.9	13.95	0.1025	A	0.9794
712.1	14.04	25.36	B	0.9794
707.8	14.13	1.785	B	0.9794
697.9	14.33	0.0525	A	0.9794
694.3	14.4	0.9289	A	0.9794
692.8	14.43	2.797	B	0.9794
672	14.88	0.329	B	0.9794
670.9	14.9	0.0081	A	0.9794
665.2	15.03	2.244	A	0.9794
648.1	15.43	1.904	B	0.9794
632.4	15.81	0.0844	A	0.9794
632.1	15.82	2.762	B	0.9794
620.3	16.12	2.028	B	0.9794
619.9	16.13	4.538	A	0.9794
599.9	16.67	0.1692	B	0.9794
594	16.83	0.5023	A	0.9794
563.2	17.76	0.0356	A	0.9794
555.2	18.01	0.0035	B	0.9794
554.4	18.04	0.0035	A	0.9794
549.8	18.19	3.999	A	0.9794
547.8	18.25	2.209	B	0.9794
531.6	18.81	0.0002	A	0.9794
510.8	19.58	0.5264	B	0.9794
494.2	20.23	13.95	B	0.9794
481.4	20.77	1.008	B	0.9794
465.4	21.49	0.0042	A	0.9794
453.1	22.07	0.0275	A	0.9794
443.4	22.55	0.2218	A	0.9794
435	22.99	0.0085	B	0.9794
432.2	23.14	0.0091	A	0.9794
426.8	23.43	6.634	B	0.9794
414.7	24.12	0.0073	B	0.9794
412.6	24.24	0.0432	B	0.9794
406.2	24.62	0.1987	A	0.9794
405.4	24.67	1.645	B	0.9794
401.4	24.91	0.0227	A	0.9794
383.3	26.09	0.0004	A	0.9794
346.5	28.86	0.1793	B	0.9794
342.7	29.18	0.2725	B	0.9794
294	34.01	0.1285	A	0.9794
274.8	36.39	0.0027	A	0.9794
272.1	36.75	0.013	B	0.9794
264.3	37.83	0.1556	B	0.9794
241.4	41.43	0	A	0.9794
236.1	42.36	0.9001	B	0.9794
197.5	50.64	0.0022	A	0.9794
188.1	53.15	0.0066	B	0.9794
164.1	60.95	0.0632	A	0.9794
157.6	63.47	0.0175	A	0.9794
142.7	70.09	0.7896	B	0.9794
126.7	78.93	0.1102	B	0.9794
117.8	84.85	0.0495	B	0.9794
91.53	109.3	0	A	0.9794
76.35	131	0.0001	A	0.9794
64.27	155.6	0.2086	B	0.9794
58.14	172	0.6884	B	0.9794
55.05	181.6	0.0254	A	0.9794
52.06	192.1	0.0004	A	0.9794
31.77	314.7	0.0887	B	0.9794
24.95	400.8	0.0003	A	0.9794
5.847	1710	0.0004	B	0.9794
3.808	2626	0	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