NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.183	14.48	A	0.9597
3117	3.208	61.33	A	0.9597
3116	3.21	73.7	A	0.9597
3114	3.212	72.07	A	0.9597
3113	3.212	11.03	A	0.9597
3112	3.213	19.24	A	0.9597
3110	3.215	0.2568	A	0.9597
3107	3.218	7.906	A	0.9597
3098	3.228	4.285	A	0.9597
3096	3.229	3.267	A	0.9597
3095	3.231	6.898	A	0.9597
3094	3.233	3.273	A	0.9597
3093	3.233	9.854	A	0.9597
3091	3.235	3.727	A	0.9597
3091	3.236	4.696	A	0.9597
3085	3.241	2.177	A	0.9597
3084	3.243	1.028	A	0.9597
3073	3.254	39.79	A	0.9597
3065	3.263	30.85	A	0.9597
3065	3.263	57.05	A	0.9597
3064	3.264	29.01	A	0.9597
3063	3.265	7.567	A	0.9597
3063	3.265	0.4193	A	0.9597
3059	3.269	1.548	A	0.9597
1616	6.19	0.1707	A	0.9691
1610	6.213	3.43	A	0.9691
1608	6.219	3.077	A	0.9691
1606	6.226	0.6175	A	0.9691
1605	6.231	5.138	A	0.9691
1601	6.247	6.934	A	0.9691
1600	6.251	8.948	A	0.9691
1598	6.256	4.434	A	0.9691
1597	6.261	10.38	A	0.9691
1594	6.273	13.26	A	0.9691
1593	6.279	7.639	A	0.9691
1591	6.287	1.295	A	0.9691
1587	6.299	0.9715	A	0.9691
1585	6.31	1.979	A	0.9691
1574	6.354	1.714	A	0.9691
1565	6.39	1.401	A	0.9691
1555	6.431	1.267	A	0.9691
1551	6.449	1.695	A	0.9691
1542	6.487	1.639	A	0.9691
1529	6.541	4.217	A	0.9691
1520	6.577	2.634	A	0.9691
1517	6.593	2.194	A	0.9691
1505	6.646	1.865	A	0.9691
1497	6.681	1.204	A	0.9691
1490	6.71	5.143	A	0.9691
1485	6.734	1.804	A	0.9691
1478	6.764	18.79	A	0.9691
1472	6.795	0.4341	A	0.9691
1465	6.826	1.92	A	0.9691
1461	6.846	5.928	A	0.9691
1454	6.877	7.524	A	0.9691
1453	6.885	3.218	A	0.9691
1448	6.908	10.36	A	0.9691
1432	6.981	1.784	A	0.9691
1424	7.021	0.9098	A	0.9691
1412	7.081	3.662	A	0.9691
1410	7.09	5.347	A	0.9691
1404	7.124	0.6728	A	0.9691
1404	7.125	2.568	A	0.9691
1399	7.147	1.913	A	0.9691
1388	7.202	0.0539	A	0.9691
1387	7.21	8.924	A	0.9691
1375	7.273	1.27	A	0.9691
1371	7.292	0.0271	A	0.9691
1367	7.316	1.659	A	0.9691
1362	7.342	4.816	A	0.9691
1355	7.38	59.87	A	0.9691
1352	7.395	7.468	A	0.9691
1344	7.438	0.165	A	0.9691
1342	7.451	0.3939	A	0.9691
1341	7.46	3.01	A	0.9691
1338	7.474	1.438	A	0.9691
1337	7.482	1.052	A	0.9691
1333	7.502	3.948	A	0.9691
1330	7.518	13.53	A	0.9691
1324	7.55	0.9017	A	0.9691
1324	7.556	15.82	A	0.9691
1322	7.567	1.56	A	0.9691
1314	7.61	5.863	A	0.9691
1309	7.642	1.798	A	0.9691
1304	7.67	2.085	A	0.9691
1296	7.717	2.803	A	0.9691
1292	7.742	4.849	A	0.9691
1285	7.782	4.69	A	0.9691
1277	7.828	1.459	A	0.9691
1265	7.904	0.3888	A	0.9691
1262	7.923	4.517	A	0.9691
1255	7.969	0.0661	A	0.9691
1250	8.002	0.6863	A	0.9691
1245	8.032	2.409	A	0.9691
1239	8.069	5.338	A	0.9691
1233	8.108	1.084	A	0.9691
1222	8.182	0.3582	A	0.9691
1221	8.191	0.5968	A	0.9691
1216	8.226	0.345	A	0.9691
1208	8.275	0.3967	A	0.9691
1207	8.287	1.313	A	0.9691
1193	8.383	0.5311	A	0.9691
1188	8.415	1.038	A	0.9691
1177	8.497	2.687	A	0.9691
1172	8.533	0.2518	A	0.9691
1167	8.568	0.295	A	0.9691
1163	8.595	0.8712	A	0.9691
1153	8.676	0.3167	A	0.9691
1143	8.748	5.022	A	0.9691
1139	8.781	3.343	A	0.9691
1135	8.809	4.5	A	0.9691
1125	8.892	8.818	A	0.9691
1106	9.044	0.0814	A	0.9691
1102	9.078	3.903	A	0.9691
1098	9.109	0.3262	A	0.9691
1095	9.131	3.632	A	0.9691
1091	9.163	4.654	A	0.9691
1086	9.208	1.328	A	0.9691
1079	9.272	0.2012	A	0.9691
1074	9.311	0.94	A	0.9794
1065	9.387	0.3458	A	0.9794
1060	9.43	3.539	A	0.9794
1009	9.909	0.2133	A	0.9794
1006	9.941	2.157	A	0.9794
988	10.12	0.1245	A	0.9794
984.5	10.16	0.1536	A	0.9794
956.7	10.45	0.0078	A	0.9794
947.4	10.55	0.3616	A	0.9794
946.4	10.57	0.2703	A	0.9794
944.7	10.59	0.4269	A	0.9794
940.8	10.63	0.0266	A	0.9794
936.1	10.68	0.0219	A	0.9794
933.2	10.72	0.1065	A	0.9794
928.8	10.77	0.4858	A	0.9794
919.7	10.87	0.7081	A	0.9794
907.5	11.02	0.16	A	0.9794
899.5	11.12	0.4248	A	0.9794
896.4	11.16	0.1009	A	0.9794
892.9	11.2	0.3768	A	0.9794
879.9	11.36	0.0581	A	0.9794
878.1	11.39	0.0931	A	0.9794
870.5	11.49	0.0454	A	0.9794
866.5	11.54	0.1792	A	0.9794
863.6	11.58	0.7549	A	0.9794
854.9	11.7	0.2766	A	0.9794
852	11.74	0.1851	A	0.9794
846.7	11.81	0.473	A	0.9794
845.7	11.82	1.769	A	0.9794
832	12.02	0.0229	A	0.9794
823.8	12.14	0.2811	A	0.9794
816.8	12.24	8.922	A	0.9794
810.8	12.33	6.46	A	0.9794
805.2	12.42	0.2289	A	0.9794
802.6	12.46	0.71	A	0.9794
799.7	12.5	39.33	A	0.9794
796.2	12.56	0.6057	A	0.9794
787.9	12.69	0.367	A	0.9794
783.8	12.76	1.02	A	0.9794
778.7	12.84	26.93	A	0.9794
776.2	12.88	140.1	A	0.9794
759.9	13.16	0.3709	A	0.9794
752.4	13.29	42.65	A	0.9794
751.3	13.31	0.6078	A	0.9794
745.9	13.41	0.9011	A	0.9794
731	13.68	5.585	A	0.9794
726.2	13.77	5.277	A	0.9794
724.3	13.81	4.286	A	0.9794
721.1	13.87	0.4984	A	0.9794
716.7	13.95	0.1563	A	0.9794
715.5	13.98	2.816	A	0.9794
713.3	14.02	1.021	A	0.9794
710.2	14.08	1.278	A	0.9794
709.4	14.1	0.1836	A	0.9794
701.5	14.25	0.645	A	0.9794
696.9	14.35	0.9116	A	0.9794
684.8	14.6	3.223	A	0.9794
683.1	14.64	4.545	A	0.9794
680.2	14.7	0.1713	A	0.9794
664.4	15.05	3.65	A	0.9794
660.9	15.13	0.1088	A	0.9794
653.7	15.3	0.6933	A	0.9794
646.8	15.46	0.1969	A	0.9794
643.4	15.54	0.5781	A	0.9794
642	15.58	0.7412	A	0.9794
637.9	15.68	0.1112	A	0.9794
626.3	15.97	0.0841	A	0.9794
619.9	16.13	0.0663	A	0.9794
618	16.18	1.732	A	0.9794
615.9	16.24	1.488	A	0.9794
612.7	16.32	1.421	A	0.9794
612	16.34	0.7789	A	0.9794
603.9	16.56	0.0628	A	0.9794
594.1	16.83	0.3833	A	0.9794
592.9	16.87	0.038	A	0.9794
590.3	16.94	0.3208	A	0.9794
589.3	16.97	0.996	A	0.9794
577.5	17.32	2.177	A	0.9794
574.4	17.41	0.4947	A	0.9794
571.3	17.5	0.0882	A	0.9794
567.1	17.63	0.1891	A	0.9794
563	17.76	1.973	A	0.9794
555.3	18.01	0.9454	A	0.9794
549.1	18.21	0.0598	A	0.9794
542.9	18.42	0.1367	A	0.9794
538.2	18.58	1.571	A	0.9794
534.8	18.7	3.889	A	0.9794
531.4	18.82	0.7492	A	0.9794
524	19.09	4.007	A	0.9794
516.1	19.38	0.186	A	0.9794
502.8	19.89	0.1332	A	0.9794
499.3	20.03	1.148	A	0.9794
493.5	20.26	1.035	A	0.9794
488.9	20.45	0.448	A	0.9794
487.9	20.5	0.3979	A	0.9794
483.2	20.69	0.8117	A	0.9794
472.7	21.15	0.2001	A	0.9794
467.9	21.37	0.0318	A	0.9794
466.4	21.44	0.7019	A	0.9794
458.1	21.83	1.607	A	0.9794
453.8	22.04	0.2529	A	0.9794
448.6	22.29	0.3027	A	0.9794
416.9	23.99	0.0115	A	0.9794
400.8	24.95	0.3146	A	0.9794
397.9	25.13	0.1594	A	0.9794
389.6	25.67	0.0848	A	0.9794
382.8	26.12	0.0644	A	0.9794
376.7	26.55	0.0544	A	0.9794
372	26.88	0.2761	A	0.9794
357.9	27.94	0.0419	A	0.9794
345.7	28.93	0.4083	A	0.9794
339.7	29.44	0.0176	A	0.9794
338.8	29.52	0.0564	A	0.9794
332.3	30.1	0.0432	A	0.9794
322.8	30.98	0.0439	A	0.9794
308.5	32.41	0.079	A	0.9794
299	33.44	0.1187	A	0.9794
297.8	33.58	0.1621	A	0.9794
290.2	34.46	0.7042	A	0.9794
282.6	35.38	0.1105	A	0.9794
274.8	36.39	0.0904	A	0.9794
265.2	37.7	0.0173	A	0.9794
258.5	38.69	0.0361	A	0.9794
227.3	44	0.0946	A	0.9794
222.6	44.91	0.2789	A	0.9794
212.9	46.96	0.0308	A	0.9794
199.5	50.12	0.8432	A	0.9794
195.7	51.11	0.7061	A	0.9794
191.4	52.25	0.153	A	0.9794
168.5	59.35	0.5796	A	0.9794
148.3	67.42	0.1379	A	0.9794
135.6	73.72	0.1904	A	0.9794
124.5	80.32	0.0063	A	0.9794
119.2	83.93	0.1387	A	0.9794
113	88.48	0.042	A	0.9794
110.9	90.15	0.1208	A	0.9794
101.3	98.71	0.0674	A	0.9794
90.74	110.2	0.1397	A	0.9794
68.76	145.4	0.5572	A	0.9794
49.34	202.7	0.7137	A	0.9794
30.4	328.9	0.0366	A	0.9794
26.76	373.7	0.0384	A	0.9794
16.84	593.9	0.0105	A	0.9794
11.08	902.5	0.0004	A	0.9794
5.838	1713	0.0001	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