NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.189	2.718	A	0.9597
3134	3.191	23.06	A	0.9597
3115	3.211	42.21	A	0.9597
3113	3.212	26.28	A	0.9597
3112	3.213	31.94	A	0.9597
3111	3.214	45.55	A	0.9597
3110	3.216	44.54	A	0.9597
3110	3.216	18.94	A	0.9597
3107	3.218	2.143	A	0.9597
3098	3.227	9.656	A	0.9597
3098	3.228	2.173	A	0.9597
3095	3.232	1.786	A	0.9597
3094	3.232	9.927	A	0.9597
3093	3.233	10.19	A	0.9597
3091	3.235	4.637	A	0.9597
3090	3.237	0.9898	A	0.9597
3089	3.237	0.2184	A	0.9597
3085	3.242	17.64	A	0.9597
3084	3.243	1.587	A	0.9597
3083	3.244	1.529	A	0.9597
3073	3.254	29.17	A	0.9597
3073	3.254	63.14	A	0.9597
3064	3.264	32.04	A	0.9597
3063	3.265	19.4	A	0.9597
3063	3.265	23.62	A	0.9597
3063	3.265	8.416	A	0.9597
3059	3.269	0.7045	A	0.9597
3059	3.269	1.156	A	0.9597
1615	6.191	0.0259	A	0.9691
1615	6.192	1.174	A	0.9691
1612	6.202	3.405	A	0.9691
1605	6.23	0.7908	A	0.9691
1604	6.235	13.71	A	0.9691
1604	6.235	1.008	A	0.9691
1602	6.241	0.7291	A	0.9691
1600	6.251	9.799	A	0.9691
1598	6.256	15.41	A	0.9691
1598	6.26	2.265	A	0.9691
1591	6.286	7.721	A	0.9691
1589	6.293	0.2175	A	0.9691
1585	6.308	1.124	A	0.9691
1584	6.314	5.469	A	0.9691
1578	6.338	0.8959	A	0.9691
1570	6.368	3.248	A	0.9691
1557	6.423	3.77	A	0.9691
1548	6.46	1.525	A	0.9691
1544	6.479	12.88	A	0.9691
1519	6.585	0.9732	A	0.9691
1504	6.651	4.601	A	0.9691
1498	6.674	0.6916	A	0.9691
1496	6.684	13.34	A	0.9691
1492	6.7	17.76	A	0.9691
1484	6.738	19.18	A	0.9691
1483	6.745	4.612	A	0.9691
1477	6.773	1.305	A	0.9691
1473	6.789	1.932	A	0.9691
1459	6.854	15.96	A	0.9691
1457	6.861	2.912	A	0.9691
1450	6.897	17.51	A	0.9691
1436	6.964	21	A	0.9691
1426	7.014	111.1	A	0.9691
1423	7.027	29.89	A	0.9691
1411	7.089	12.12	A	0.9691
1399	7.147	8.147	A	0.9691
1394	7.175	1.441	A	0.9691
1388	7.206	1.737	A	0.9691
1370	7.3	19.41	A	0.9691
1357	7.367	0.009	A	0.9691
1354	7.386	7.68	A	0.9691
1351	7.402	5.359	A	0.9691
1347	7.421	2.382	A	0.9691
1345	7.433	2.092	A	0.9691
1343	7.443	1.943	A	0.9691
1340	7.463	0.992	A	0.9691
1337	7.481	1.046	A	0.9691
1332	7.507	1.045	A	0.9691
1328	7.529	2.209	A	0.9691
1327	7.534	2.016	A	0.9691
1322	7.567	0.1181	A	0.9691
1315	7.602	1.512	A	0.9691
1313	7.616	0.8719	A	0.9691
1306	7.66	1.081	A	0.9691
1301	7.684	0.1154	A	0.9691
1301	7.686	0.1044	A	0.9691
1284	7.788	4.394	A	0.9691
1279	7.817	8.488	A	0.9691
1274	7.847	1.573	A	0.9691
1267	7.893	1.204	A	0.9691
1263	7.916	1.313	A	0.9691
1261	7.929	5.154	A	0.9691
1258	7.947	2.157	A	0.9691
1252	7.985	9.57	A	0.9691
1248	8.01	0.5911	A	0.9691
1242	8.05	1.875	A	0.9691
1237	8.081	1.05	A	0.9691
1231	8.121	0.4818	A	0.9691
1224	8.172	7.877	A	0.9691
1216	8.223	0.661	A	0.9691
1209	8.271	1.684	A	0.9691
1200	8.332	1.041	A	0.9691
1196	8.358	0.2207	A	0.9691
1175	8.509	3.651	A	0.9691
1171	8.543	0.9295	A	0.9691
1167	8.569	0.4497	A	0.9691
1163	8.602	0.3553	A	0.9691
1157	8.645	0.911	A	0.9691
1147	8.717	1.025	A	0.9691
1139	8.778	0.513	A	0.9691
1123	8.908	5.164	A	0.9691
1116	8.958	2.64	A	0.9691
1114	8.975	1.015	A	0.9691
1112	8.995	2.307	A	0.9691
1104	9.055	1.838	A	0.9691
1103	9.067	0.8112	A	0.9691
1086	9.206	0.2839	A	0.9794
1085	9.213	0.0286	A	0.9691
1072	9.328	0.5677	A	0.9794
1071	9.34	3.113	A	0.9794
1070	9.349	2.848	A	0.9794
1062	9.419	6.482	A	0.9794
1052	9.51	0.2902	A	0.9794
1027	9.733	0.0692	A	0.9794
1007	9.927	0.1945	A	0.9794
1005	9.949	1.48	A	0.9794
998.6	10.01	0.8483	A	0.9794
991.5	10.09	0.1691	A	0.9794
957.6	10.44	0.0073	A	0.9794
957.6	10.44	0.0153	A	0.9794
944.4	10.59	0.5644	A	0.9794
944	10.59	2.343	A	0.9794
941	10.63	0.0273	A	0.9794
940.1	10.64	0.3183	A	0.9794
935.7	10.69	0.0655	A	0.9794
920.7	10.86	0.0162	A	0.9794
920	10.87	0.4971	A	0.9794
909.2	11	0.429	A	0.9794
900.1	11.11	0.2263	A	0.9794
897.5	11.14	0.4337	A	0.9794
886.8	11.28	4.656	A	0.9794
878.4	11.38	0.1183	A	0.9794
868.2	11.52	0.4807	A	0.9794
864.9	11.56	0.4689	A	0.9794
863.6	11.58	0.8575	A	0.9794
862.1	11.6	0.3024	A	0.9794
852.4	11.73	0.7871	A	0.9794
846.1	11.82	0.2213	A	0.9794
845.5	11.83	0.0377	A	0.9794
842.8	11.87	0.7431	A	0.9794
838.8	11.92	0.5442	A	0.9794
835.6	11.97	1.511	A	0.9794
820.8	12.18	38.58	A	0.9794
810.3	12.34	1.982	A	0.9794
807	12.39	2.107	A	0.9794
804	12.44	1.351	A	0.9794
802.5	12.46	0.3083	A	0.9794
800.5	12.49	0.043	A	0.9794
793	12.61	5.65	A	0.9794
788.9	12.68	58.51	A	0.9794
785.6	12.73	41.93	A	0.9794
784.3	12.75	14.44	A	0.9794
764.1	13.09	14.73	A	0.9794
758.4	13.19	2.223	A	0.9794
757.6	13.2	33.12	A	0.9794
752.2	13.29	39.98	A	0.9794
751.7	13.3	11.47	A	0.9794
749.8	13.34	29.56	A	0.9794
745.9	13.41	27.65	A	0.9794
740.6	13.5	3.887	A	0.9794
735.9	13.59	2.028	A	0.9794
733.2	13.64	0.2607	A	0.9794
732.2	13.66	0.4202	A	0.9794
722.3	13.85	1.16	A	0.9794
715	13.99	2.222	A	0.9794
714.1	14	0.2408	A	0.9794
708.9	14.11	0.0534	A	0.9794
698.4	14.32	3.778	A	0.9794
691.5	14.46	0.2154	A	0.9794
690.6	14.48	0.0808	A	0.9794
685.5	14.59	0.2773	A	0.9794
677.3	14.76	1.705	A	0.9794
664.9	15.04	0.9823	A	0.9794
647.9	15.43	0.0652	A	0.9794
641.4	15.59	2.006	A	0.9794
636.5	15.71	0.3019	A	0.9794
631.5	15.84	1.848	A	0.9794
625.8	15.98	12.75	A	0.9794
623.6	16.04	3.101	A	0.9794
621.4	16.09	1.207	A	0.9794
616.1	16.23	1.198	A	0.9794
613.5	16.3	0.6956	A	0.9794
613.3	16.31	4.269	A	0.9794
611.4	16.36	2.122	A	0.9794
601.6	16.62	0.2119	A	0.9794
584.2	17.12	0.6388	A	0.9794
576.2	17.36	0.6142	A	0.9794
564.9	17.7	5.152	A	0.9794
559	17.89	0.3279	A	0.9794
557.3	17.94	0.5009	A	0.9794
547.3	18.27	10.83	A	0.9794
535.1	18.69	0.731	A	0.9794
528.7	18.91	0.171	A	0.9794
520.4	19.22	1.658	A	0.9794
517.9	19.31	0.186	A	0.9794
509.8	19.62	0.0514	A	0.9794
503.5	19.86	1.794	A	0.9794
494	20.24	11.72	A	0.9794
490.6	20.38	0.0627	A	0.9794
482.3	20.74	0.3325	A	0.9794
481.6	20.77	4.042	A	0.9794
473.1	21.14	0.9059	A	0.9794
464.7	21.52	1.259	A	0.9794
463.6	21.57	0.4764	A	0.9794
452.2	22.11	0.0864	A	0.9794
443.8	22.53	0.998	A	0.9794
439.7	22.74	0.0254	A	0.9794
426.6	23.44	2.627	A	0.9794
423	23.64	0.1352	A	0.9794
418.3	23.91	0.1621	A	0.9794
413.7	24.17	0.4254	A	0.9794
405.2	24.68	0.5164	A	0.9794
401.4	24.91	1.079	A	0.9794
376	26.6	1.071	A	0.9794
346.3	28.87	0.3502	A	0.9794
337.8	29.6	0.1297	A	0.9794
331.6	30.16	0.3084	A	0.9794
320.2	31.23	0.2058	A	0.9794
315.5	31.7	0.1029	A	0.9794
311.3	32.12	0.0618	A	0.9794
308.2	32.45	0.1158	A	0.9794
306.1	32.67	0.0844	A	0.9794
303.6	32.94	0.1014	A	0.9794
298.9	33.45	0.0271	A	0.9794
287.7	34.76	0.1011	A	0.9794
284.7	35.13	0.2522	A	0.9794
252.3	39.63	0.0944	A	0.9794
249.4	40.1	0.1798	A	0.9794
218.8	45.71	0.047	A	0.9794
200.7	49.83	0.2349	A	0.9794
191.5	52.23	0.3745	A	0.9794
159	62.88	0.063	A	0.9794
139.2	71.84	0.0105	A	0.9794
136.1	73.49	0.0384	A	0.9794
132.7	75.33	0.2249	A	0.9794
129.6	77.19	0.1915	A	0.9794
124.3	80.48	0.4513	A	0.9794
119.4	83.78	2.243	A	0.9794
108.4	92.29	0.0445	A	0.9794
104.8	95.44	1.132	A	0.9794
76.95	130	0.135	A	0.9794
70.24	142.4	0.032	A	0.9794
65.59	152.5	0.093	A	0.9794
44.65	224	0.028	A	0.9794
32.43	308.3	0.0325	A	0.9794
29.24	341.9	0.0317	A	0.9794
20.25	493.8	0.0275	A	0.9794
14.6	684.8	0.0026	A	0.9794
8.175	1223	0.0001	A	0.9794
6.747	1482	0.0072	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