NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3145	3.18	11.13	A	0.9597
3143	3.182	14.41	A	0.9597
3113	3.212	57.27	A	0.9597
3112	3.213	54.1	A	0.9597
3111	3.215	28.2	A	0.9597
3110	3.215	37.37	A	0.9597
3105	3.221	3.848	A	0.9597
3099	3.227	5.721	A	0.9597
3097	3.229	12.79	A	0.9597
3094	3.232	0.911	A	0.9597
3094	3.232	15.37	A	0.9597
3092	3.234	9.127	A	0.9597
3091	3.235	9.235	A	0.9597
3089	3.237	1.933	A	0.9597
3084	3.242	5.512	A	0.9597
3083	3.244	1.908	A	0.9597
3073	3.254	35.52	A	0.9597
3073	3.254	29.55	A	0.9597
3072	3.255	51.82	A	0.9597
3064	3.264	35.53	A	0.9597
3063	3.265	6.922	A	0.9597
3059	3.269	1.789	A	0.9597
3059	3.269	0.5663	A	0.9597
3059	3.269	1.276	A	0.9597
1616	6.19	0.1051	A	0.9691
1615	6.191	0.0858	A	0.9691
1615	6.193	1.051	A	0.9691
1609	6.216	1.484	A	0.9691
1606	6.226	3.171	A	0.9691
1602	6.243	12.08	A	0.9691
1599	6.253	10.78	A	0.9691
1597	6.263	3.725	A	0.9691
1592	6.28	6.519	A	0.9691
1589	6.292	0.3552	A	0.9691
1587	6.3	3.604	A	0.9691
1585	6.311	3.089	A	0.9691
1580	6.33	0.7979	A	0.9691
1564	6.392	1.473	A	0.9691
1553	6.438	0.6557	A	0.9691
1543	6.479	6.635	A	0.9691
1530	6.534	0.1667	A	0.9691
1527	6.55	5.369	A	0.9691
1510	6.621	2.579	A	0.9691
1497	6.682	0.9802	A	0.9691
1487	6.723	12.55	A	0.9691
1482	6.746	8.323	A	0.9691
1478	6.765	8.345	A	0.9691
1475	6.78	22.08	A	0.9691
1470	6.802	7.119	A	0.9691
1459	6.854	11.15	A	0.9691
1453	6.884	17.27	A	0.9691
1444	6.923	1.627	A	0.9691
1443	6.932	6.604	A	0.9691
1422	7.033	0.9897	A	0.9691
1414	7.072	18.33	A	0.9691
1413	7.075	3.436	A	0.9691
1387	7.209	1.826	A	0.9691
1383	7.232	30.53	A	0.9691
1379	7.251	4.203	A	0.9691
1375	7.273	27.17	A	0.9691
1368	7.311	5.64	A	0.9691
1362	7.341	1.502	A	0.9691
1354	7.383	10.06	A	0.9691
1350	7.408	1.032	A	0.9691
1345	7.437	1.326	A	0.9691
1339	7.466	0.7485	A	0.9691
1337	7.478	1.258	A	0.9691
1331	7.512	1.181	A	0.9691
1331	7.516	0.4094	A	0.9691
1323	7.561	8.795	A	0.9691
1321	7.571	2.866	A	0.9691
1314	7.608	1.775	A	0.9691
1309	7.641	2.068	A	0.9691
1299	7.696	0.7603	A	0.9691
1293	7.736	3.737	A	0.9691
1285	7.78	2.796	A	0.9691
1277	7.833	0.4462	A	0.9691
1273	7.858	2.084	A	0.9691
1262	7.923	4.259	A	0.9691
1260	7.933	0.0602	A	0.9691
1253	7.983	4.219	A	0.9691
1246	8.026	0.726	A	0.9691
1242	8.049	3.038	A	0.9691
1232	8.116	2.297	A	0.9691
1225	8.165	0.0418	A	0.9691
1211	8.261	0.6388	A	0.9691
1208	8.277	0.036	A	0.9691
1193	8.383	0.1138	A	0.9691
1190	8.406	1.098	A	0.9691
1175	8.51	2.994	A	0.9691
1172	8.534	1.537	A	0.9691
1169	8.556	0.5536	A	0.9691
1163	8.601	1.92	A	0.9691
1156	8.651	0.8798	A	0.9691
1141	8.763	0.0774	A	0.9691
1131	8.84	1.55	A	0.9691
1130	8.848	0.84	A	0.9691
1120	8.928	4.322	A	0.9691
1108	9.021	0.4918	A	0.9691
1100	9.093	1.389	A	0.9691
1096	9.124	0.418	A	0.9691
1084	9.228	2.132	A	0.9691
1071	9.337	7.522	A	0.9794
1069	9.351	0.3781	A	0.9794
1061	9.421	3.675	A	0.9794
1059	9.447	1.743	A	0.9794
1047	9.547	1.251	A	0.9794
1041	9.603	2.351	A	0.9794
1007	9.929	0.2826	A	0.9794
1006	9.94	0.466	A	0.9794
989.6	10.1	0.0499	A	0.9794
957.7	10.44	0.0006	A	0.9794
956.2	10.46	0.0106	A	0.9794
955.8	10.46	0.0016	A	0.9794
943.4	10.6	0.4509	A	0.9794
934.2	10.7	0.0331	A	0.9794
929.6	10.76	0.4281	A	0.9794
925	10.81	0.0017	A	0.9794
916.8	10.91	0.4939	A	0.9794
913	10.95	1.533	A	0.9794
906	11.04	0.0619	A	0.9794
902.2	11.08	0.5166	A	0.9794
896.7	11.15	0.6844	A	0.9794
890.5	11.23	0.0572	A	0.9794
876.1	11.41	0.0892	A	0.9794
866.6	11.54	0.5448	A	0.9794
860.5	11.62	0.5987	A	0.9794
851.5	11.74	0.0904	A	0.9794
846.4	11.81	0.4505	A	0.9794
845.9	11.82	0.2613	A	0.9794
844.5	11.84	0.0567	A	0.9794
818.4	12.22	5.886	A	0.9794
817.9	12.23	4.936	A	0.9794
808.1	12.38	2.273	A	0.9794
804.1	12.44	1.774	A	0.9794
801.8	12.47	1.783	A	0.9794
798.4	12.53	70.34	A	0.9794
788.1	12.69	0.4296	A	0.9794
782.7	12.78	38.19	A	0.9794
780.7	12.81	0.6649	A	0.9794
764.5	13.08	0.9624	A	0.9794
758.9	13.18	5.904	A	0.9794
753.5	13.27	6.168	A	0.9794
752.9	13.28	96.11	A	0.9794
750.6	13.32	8.918	A	0.9794
747.8	13.37	0.4976	A	0.9794
742.9	13.46	0.8894	A	0.9794
737.8	13.55	29.92	A	0.9794
729.7	13.7	0.0379	A	0.9794
727.6	13.74	1.332	A	0.9794
718.6	13.92	1.192	A	0.9794
716.8	13.95	0.1403	A	0.9794
713.7	14.01	1.367	A	0.9794
707.7	14.13	3.159	A	0.9794
696.8	14.35	0.1506	A	0.9794
688.6	14.52	1.889	A	0.9794
684.3	14.61	0.0841	A	0.9794
678.2	14.74	0.3202	A	0.9794
672.3	14.88	2.166	A	0.9794
663.8	15.06	0.5843	A	0.9794
661.5	15.12	7.095	A	0.9794
643.7	15.54	6.298	A	0.9794
638.2	15.67	0.0384	A	0.9794
632.6	15.81	0.3916	A	0.9794
630.5	15.86	0.6324	A	0.9794
618.5	16.17	0.8944	A	0.9794
615.1	16.26	3.238	A	0.9794
611.8	16.35	0.9942	A	0.9794
611.3	16.36	7.178	A	0.9794
596	16.78	0.1433	A	0.9794
591	16.92	2.763	A	0.9794
587.7	17.01	0.1183	A	0.9794
572	17.48	0.1641	A	0.9794
568.4	17.59	0.0211	A	0.9794
562.4	17.78	5.587	A	0.9794
555.6	18	0.0257	A	0.9794
544	18.38	0.7466	A	0.9794
542.6	18.43	0.5937	A	0.9794
536	18.66	0.8188	A	0.9794
521.3	19.18	0.7951	A	0.9794
509.1	19.64	2.189	A	0.9794
506.9	19.73	0.4768	A	0.9794
494	20.24	1.466	A	0.9794
486.7	20.55	2.02	A	0.9794
485.3	20.6	0.4812	A	0.9794
481	20.79	0.2855	A	0.9794
471.3	21.22	0.3275	A	0.9794
463.9	21.56	0.0423	A	0.9794
460.2	21.73	0.1298	A	0.9794
445.5	22.45	3.272	A	0.9794
438.5	22.8	2.248	A	0.9794
433.6	23.06	0.5971	A	0.9794
430.7	23.22	2.816	A	0.9794
400	25	0.3236	A	0.9794
397.7	25.15	0.4325	A	0.9794
385.3	25.95	0.0898	A	0.9794
373.6	26.77	0.0234	A	0.9794
335.1	29.84	0.0616	A	0.9794
329.8	30.32	0.0862	A	0.9794
318.8	31.37	0.0761	A	0.9794
317.7	31.48	0.0087	A	0.9794
311.7	32.09	0.1485	A	0.9794
304.4	32.85	0.1633	A	0.9794
299.8	33.36	0.2363	A	0.9794
294.5	33.95	0.035	A	0.9794
292	34.25	0.0572	A	0.9794
276.1	36.22	0.0155	A	0.9794
267.3	37.41	0.1423	A	0.9794
237	42.19	0.1236	A	0.9794
222.3	44.99	0.0716	A	0.9794
194.4	51.43	0.3674	A	0.9794
184.9	54.07	0.1863	A	0.9794
177.7	56.28	0.0212	A	0.9794
162.1	61.68	0.0326	A	0.9794
146.6	68.23	0.8075	A	0.9794
139	71.92	0.2681	A	0.9794
117.1	85.4	0.52	A	0.9794
110.5	90.53	0.2062	A	0.9794
99.16	100.8	0.136	A	0.9794
91.46	109.3	0.0329	A	0.9794
73.56	135.9	0.4917	A	0.9794
73.3	136.4	0.0798	A	0.9794
56.6	176.7	0.0052	A	0.9794
53.03	188.6	0.3769	A	0.9794
26.94	371.1	0.0909	A	0.9794
21.37	467.8	0.0241	A	0.9794
10.7	934.8	0.0019	A	0.9794
4.359	2294	0.0008	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