NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	23.44	A	0.9597
3143	3.182	28.5	B	0.9597
3143	3.182	0.3399	A	0.9597
3142	3.183	13.99	A	0.9597
3109	3.216	35.31	B	0.9597
3109	3.216	50.67	A	0.9597
3099	3.227	12.64	B	0.9597
3098	3.228	1.533	B	0.9597
3097	3.229	0.7387	A	0.9597
3096	3.23	3.033	B	0.9597
3094	3.232	16.82	A	0.9597
3093	3.233	27.09	A	0.9597
3092	3.234	48.3	B	0.9597
3091	3.235	7.547	A	0.9597
3089	3.237	1.187	B	0.9597
3089	3.237	7.69	A	0.9597
3074	3.254	0.5714	B	0.9597
3073	3.254	38.72	A	0.9597
3073	3.254	98.68	B	0.9597
3073	3.254	11.26	A	0.9597
3063	3.264	0.683	B	0.9597
3063	3.265	34.82	A	0.9597
3059	3.269	1.314	B	0.9597
3059	3.269	1.25	A	0.9597
3059	3.269	0.3193	B	0.9597
3059	3.269	1.078	A	0.9597
1616	6.19	0.1403	B	0.9691
1615	6.191	0.0827	A	0.9691
1615	6.193	4.078	B	0.9691
1615	6.193	0.0089	A	0.9691
1605	6.231	9.213	B	0.9691
1602	6.241	6.241	B	0.9691
1602	6.242	22.16	A	0.9691
1598	6.256	3.865	A	0.9691
1598	6.257	4.14	B	0.9691
1592	6.282	1.094	A	0.9691
1588	6.298	8.735	B	0.9691
1586	6.304	3.597	A	0.9691
1581	6.324	0.0486	B	0.9691
1579	6.334	0.0001	A	0.9691
1576	6.344	0.1399	B	0.9691
1560	6.411	1.786	A	0.9691
1541	6.488	4.276	B	0.9691
1530	6.535	7.179	A	0.9691
1526	6.554	20.29	B	0.9691
1522	6.57	9.058	A	0.9691
1507	6.637	11.27	B	0.9691
1499	6.671	3.08	A	0.9691
1490	6.709	2.021	B	0.9691
1485	6.732	1.996	A	0.9691
1481	6.75	3.156	B	0.9691
1476	6.776	0.1162	A	0.9691
1465	6.826	20.83	B	0.9691
1464	6.83	1.892	B	0.9691
1461	6.843	0.8681	A	0.9691
1452	6.886	7.719	A	0.9691
1445	6.921	3.989	B	0.9691
1440	6.944	10.7	A	0.9691
1432	6.986	0.1392	B	0.9691
1422	7.031	10.42	A	0.9691
1405	7.117	0.2062	A	0.9691
1401	7.139	38.5	B	0.9691
1400	7.145	19.5	B	0.9691
1392	7.185	3.311	A	0.9691
1383	7.231	7.13	A	0.9691
1377	7.264	25.57	B	0.9691
1369	7.305	15.05	B	0.9691
1364	7.332	0.0908	B	0.9691
1362	7.344	0.0046	A	0.9691
1360	7.354	28.53	A	0.9691
1352	7.394	4.386	A	0.9691
1344	7.439	6.164	B	0.9691
1336	7.487	2.657	B	0.9691
1332	7.505	0.0016	B	0.9691
1332	7.51	2.248	A	0.9691
1329	7.525	0.2973	B	0.9691
1323	7.559	0.9066	A	0.9691
1318	7.587	1.092	A	0.9691
1317	7.593	0.2077	B	0.9691
1303	7.672	1.981	B	0.9691
1296	7.719	4.053	B	0.9691
1296	7.719	0.3377	A	0.9691
1292	7.741	0.942	A	0.9691
1282	7.799	0.059	B	0.9691
1280	7.811	0.1177	A	0.9691
1275	7.842	0.0489	B	0.9691
1272	7.862	0.5926	A	0.9691
1258	7.948	2.481	A	0.9691
1256	7.964	1.708	B	0.9691
1251	7.993	0.362	B	0.9691
1248	8.015	4.4	A	0.9691
1234	8.106	0.0023	B	0.9691
1223	8.174	3.614	A	0.9691
1208	8.279	0.5031	B	0.9691
1203	8.312	1.193	A	0.9691
1201	8.329	0.3156	B	0.9691
1193	8.38	0.6893	B	0.9691
1188	8.418	0.9907	A	0.9691
1174	8.515	9.282	B	0.9691
1174	8.515	0.7192	A	0.9691
1171	8.538	3.341	A	0.9691
1169	8.557	0.537	B	0.9691
1156	8.652	0.8367	B	0.9691
1143	8.749	0.0012	A	0.9691
1138	8.79	0.6787	A	0.9691
1137	8.794	2.451	B	0.9691
1118	8.945	2.614	A	0.9691
1109	9.021	0.3439	B	0.9691
1107	9.034	0.186	A	0.9691
1099	9.103	1.2	B	0.9691
1087	9.201	3.75	A	0.9691
1082	9.24	2.393	B	0.9794
1077	9.284	6.853	B	0.9794
1076	9.29	6.915	A	0.9794
1071	9.335	0.1105	A	0.9794
1061	9.423	0.0086	B	0.9794
1056	9.471	0.5896	B	0.9794
1055	9.48	1.401	A	0.9794
1045	9.572	5.018	B	0.9794
1009	9.91	1.071	A	0.9794
1007	9.935	1.462	A	0.9794
988.7	10.11	0.0018	A	0.9794
957	10.45	0.0051	B	0.9794
956.9	10.45	0.0064	A	0.9794
955.2	10.47	0.0013	B	0.9794
954	10.48	0	A	0.9794
944.6	10.59	0.9531	B	0.9794
939.3	10.65	0.7604	B	0.9794
937.5	10.67	0.0613	A	0.9794
920.9	10.86	0.0004	A	0.9794
916.5	10.91	3.411	B	0.9794
914.7	10.93	0.0005	A	0.9794
914.3	10.94	0.1043	B	0.9794
912.5	10.96	0.0505	B	0.9794
909.5	11	0.0003	A	0.9794
873.3	11.45	1.789	B	0.9794
871.1	11.48	2.739	B	0.9794
865.8	11.55	0.0004	A	0.9794
858.3	11.65	0.0001	A	0.9794
854.8	11.7	1.193	B	0.9794
852.8	11.73	0.0631	B	0.9794
848.9	11.78	0.0629	A	0.9794
846.3	11.82	0.1987	B	0.9794
842.9	11.86	0.029	A	0.9794
814.9	12.27	3.689	B	0.9794
814.6	12.28	1.175	A	0.9794
809.3	12.36	0.1755	A	0.9794
805.5	12.41	19.33	B	0.9794
802.5	12.46	0.0784	A	0.9794
797.9	12.53	2.424	B	0.9794
795.6	12.57	54.64	B	0.9794
790.1	12.66	0.0434	A	0.9794
788.1	12.69	47.61	B	0.9794
774.4	12.91	0.3184	B	0.9794
760.9	13.14	0.0106	A	0.9794
757	13.21	0.0117	A	0.9794
754.5	13.25	63.63	B	0.9794
750.5	13.32	0.2933	A	0.9794
749.2	13.35	0.0028	A	0.9794
747.6	13.38	49.53	B	0.9794
744	13.44	36.16	B	0.9794
735.7	13.59	0.6636	A	0.9794
729.7	13.7	0.2766	A	0.9794
729.7	13.71	3.603	B	0.9794
722.4	13.84	0.2796	B	0.9794
720.8	13.87	0.0269	B	0.9794
700.2	14.28	1.265	A	0.9794
697	14.35	1.39	B	0.9794
694	14.41	4.434	B	0.9794
689	14.51	0.0715	A	0.9794
687.2	14.55	1.645	B	0.9794
687	14.56	0.1339	A	0.9794
681.8	14.67	0.0114	A	0.9794
670.3	14.92	0.0095	A	0.9794
667.1	14.99	1.105	A	0.9794
654	15.29	3.523	A	0.9794
650.1	15.38	3.23	B	0.9794
649.1	15.41	18.66	B	0.9794
647.9	15.43	0.9559	B	0.9794
642.6	15.56	0.0005	A	0.9794
634.5	15.76	0.0572	B	0.9794
626.9	15.95	3.05	A	0.9794
622.1	16.08	0.0187	B	0.9794
621.2	16.1	3.464	A	0.9794
616.5	16.22	0.0052	B	0.9794
608.4	16.44	0.0678	A	0.9794
607.8	16.45	0.0127	B	0.9794
592.4	16.88	0.2148	B	0.9794
589	16.98	0.5929	B	0.9794
578.2	17.3	3.322	B	0.9794
573.6	17.43	0.5731	B	0.9794
568.8	17.58	0.0041	A	0.9794
559.1	17.89	0.0173	A	0.9794
554	18.05	23.21	B	0.9794
550.5	18.17	3.026	A	0.9794
549.3	18.21	2.549	B	0.9794
542.4	18.44	0.7185	A	0.9794
541.9	18.45	0.4003	B	0.9794
527.5	18.96	0.0001	A	0.9794
526.3	19	0.681	A	0.9794
509	19.65	0.0507	B	0.9794
492.5	20.3	0.1401	B	0.9794
482.1	20.74	0.5554	B	0.9794
476	21.01	0.0269	A	0.9794
471.4	21.21	0.0607	A	0.9794
467.7	21.38	0.0021	A	0.9794
463.7	21.57	1.735	B	0.9794
461.6	21.66	3.107	B	0.9794
455.4	21.96	0.2296	A	0.9794
445.6	22.44	2.566	B	0.9794
434	23.04	0.0001	A	0.9794
413.4	24.19	0.3459	B	0.9794
410.5	24.36	0.0468	A	0.9794
401.5	24.91	0	A	0.9794
386.9	25.84	0.1014	B	0.9794
379.7	26.33	0.0239	A	0.9794
378.1	26.45	0.438	B	0.9794
364.7	27.42	0.0091	A	0.9794
352.2	28.39	0.0064	A	0.9794
350.2	28.56	0.8364	B	0.9794
340.7	29.35	0.1297	B	0.9794
310.7	32.18	0.2655	B	0.9794
305.9	32.69	0.0034	B	0.9794
294.5	33.96	0.0943	A	0.9794
289.1	34.59	0.0605	A	0.9794
283.8	35.24	0.0602	A	0.9794
270.7	36.95	0.0774	B	0.9794
254.9	39.22	0.0357	B	0.9794
243.4	41.09	0.003	A	0.9794
238.5	41.93	0.8944	B	0.9794
213.2	46.91	0.0173	B	0.9794
196.9	50.79	0.3085	B	0.9794
196.9	50.79	0.1305	A	0.9794
184.5	54.2	0.0004	A	0.9794
160.3	62.37	0.0514	A	0.9794
155.9	64.16	0.1388	B	0.9794
150.9	66.26	0.3701	B	0.9794
145	68.97	0.0019	A	0.9794
133.4	74.98	0.0022	B	0.9794
126.2	79.22	0.0078	A	0.9794
109.7	91.17	0.1826	A	0.9794
105.7	94.59	0.5174	B	0.9794
84.25	118.7	0.0048	A	0.9794
70.16	142.5	0.4382	B	0.9794
67.96	147.2	0.0235	B	0.9794
65.64	152.3	0.0014	A	0.9794
47.64	209.9	0.0006	A	0.9794
44.78	223.3	0.0046	B	0.9794
41.41	241.5	0.742	B	0.9794
11.52	867.9	0.0001	A	0.9794
7.45	1342	0.002	B	0.9794
5.913	1691	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