NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.182	12.31	A	0.9597
3143	3.182	10.08	A	0.9597
3143	3.182	17.13	A	0.9597
3110	3.216	24.28	A	0.9597
3110	3.216	52.48	A	0.9597
3110	3.216	48.7	A	0.9597
3098	3.227	1.685	A	0.9597
3098	3.228	14.49	A	0.9597
3098	3.228	15.39	A	0.9597
3093	3.233	17.27	A	0.9597
3093	3.233	17.22	A	0.9597
3093	3.234	0.0605	A	0.9597
3089	3.237	0.0697	A	0.9597
3089	3.237	7.994	A	0.9597
3089	3.237	8.133	A	0.9597
3073	3.254	52.19	A	0.9597
3073	3.254	53.09	A	0.9597
3073	3.254	11.92	A	0.9597
3063	3.264	8.354	A	0.9597
3063	3.265	23.17	A	0.9597
3063	3.265	22.96	A	0.9597
3059	3.269	1.074	A	0.9597
3059	3.269	0.7303	A	0.9597
3059	3.269	0.4927	A	0.9597
1615	6.191	2.106	A	0.9691
1615	6.191	2.107	A	0.9691
1614	6.194	0.0011	A	0.9691
1602	6.241	17.34	A	0.9691
1602	6.241	17.27	A	0.9691
1602	6.242	0.205	A	0.9691
1600	6.249	7.665	A	0.9691
1600	6.25	7.637	A	0.9691
1594	6.273	0.0017	A	0.9691
1588	6.296	7.407	A	0.9691
1588	6.296	7.42	A	0.9691
1581	6.326	0.0506	A	0.9691
1580	6.33	0.091	A	0.9691
1580	6.331	0.0847	A	0.9691
1555	6.43	0.0005	A	0.9691
1530	6.536	12.09	A	0.9691
1530	6.536	12.07	A	0.9691
1529	6.54	0.0842	A	0.9691
1497	6.68	0.2801	A	0.9691
1497	6.68	4.834	A	0.9691
1497	6.681	4.76	A	0.9691
1484	6.738	0.0468	A	0.9691
1473	6.789	10.84	A	0.9691
1473	6.789	10.79	A	0.9691
1469	6.806	0.0359	A	0.9691
1464	6.832	19.5	A	0.9691
1464	6.832	19.53	A	0.9691
1435	6.97	17.34	A	0.9691
1435	6.97	17.36	A	0.9691
1433	6.976	0.0854	A	0.9691
1412	7.083	6.848	A	0.9691
1412	7.083	6.872	A	0.9691
1410	7.093	0.0658	A	0.9691
1376	7.266	0.0034	A	0.9691
1375	7.271	9.159	A	0.9691
1375	7.271	9.124	A	0.9691
1367	7.318	7.287	A	0.9691
1367	7.318	7.268	A	0.9691
1356	7.377	29.86	A	0.9691
1356	7.377	29.89	A	0.9691
1345	7.434	0.0001	A	0.9691
1332	7.505	0.0053	A	0.9691
1331	7.511	1.178	A	0.9691
1331	7.511	1.18	A	0.9691
1326	7.543	4.998	A	0.9691
1326	7.543	5.001	A	0.9691
1310	7.632	0.0001	A	0.9691
1308	7.644	0.6734	A	0.9691
1308	7.644	0.6787	A	0.9691
1305	7.665	0.0041	A	0.9691
1300	7.694	0.0276	A	0.9691
1284	7.786	2.862	A	0.9691
1284	7.787	2.87	A	0.9691
1266	7.901	0.0407	A	0.9691
1258	7.947	0.0298	A	0.9691
1255	7.97	0.6056	A	0.9691
1255	7.97	0.6117	A	0.9691
1251	7.996	3.196	A	0.9691
1251	7.996	3.208	A	0.9691
1223	8.177	0.0027	A	0.9691
1219	8.205	0.0047	A	0.9691
1205	8.301	0.6652	A	0.9691
1205	8.302	0.6646	A	0.9691
1190	8.404	0.001	A	0.9691
1183	8.454	5.95	A	0.9691
1183	8.454	5.961	A	0.9691
1173	8.527	0.0033	A	0.9691
1168	8.562	1.52	A	0.9691
1168	8.562	1.513	A	0.9691
1144	8.742	0.03	A	0.9691
1138	8.789	0.8099	A	0.9691
1138	8.789	0.811	A	0.9691
1120	8.931	0.0246	A	0.9691
1111	8.999	3.142	A	0.9691
1111	8.999	3.136	A	0.9691
1092	9.157	3.892	A	0.9691
1092	9.158	3.897	A	0.9691
1079	9.27	0.0211	A	0.9691
1073	9.319	0.0038	A	0.9794
1072	9.326	5.091	A	0.9794
1072	9.326	5.077	A	0.9794
1061	9.429	0.0274	A	0.9794
1051	9.513	0.3835	A	0.9794
1051	9.513	0.3826	A	0.9794
1008	9.925	3.485	A	0.9794
1008	9.925	3.483	A	0.9794
991.4	10.09	0.0005	A	0.9794
956.8	10.45	0.0051	A	0.9794
956.7	10.45	0.0049	A	0.9794
956.4	10.46	0.0066	A	0.9794
939	10.65	1.2	A	0.9794
938	10.66	0.0477	A	0.9794
938	10.66	0.0457	A	0.9794
918.9	10.88	0.0233	A	0.9794
915	10.93	0.4922	A	0.9794
915	10.93	0.5099	A	0.9794
914.3	10.94	0.0723	A	0.9794
914.2	10.94	0.0577	A	0.9794
912.4	10.96	1.764	A	0.9794
871.5	11.47	1.593	A	0.9794
868.5	11.51	0.0693	A	0.9794
868.4	11.52	0.065	A	0.9794
858.1	11.65	3.33	A	0.9794
858.1	11.65	3.337	A	0.9794
847.9	11.79	0.0213	A	0.9794
847.8	11.8	0.0196	A	0.9794
846.2	11.82	0.5383	A	0.9794
823	12.15	0.0053	A	0.9794
812.3	12.31	13.1	A	0.9794
808.9	12.36	0.0822	A	0.9794
808.8	12.36	0.0567	A	0.9794
792.5	12.62	95.28	A	0.9794
787.5	12.7	0.2182	A	0.9794
787.1	12.7	0.2216	A	0.9794
784.3	12.75	0.3719	A	0.9794
784.3	12.75	0.3641	A	0.9794
777.9	12.85	0.0414	A	0.9794
767.1	13.04	1.692	A	0.9794
754.7	13.25	104.5	A	0.9794
753.5	13.27	0.3691	A	0.9794
753.4	13.27	0.309	A	0.9794
742.3	13.47	45.46	A	0.9794
741.3	13.49	0.6395	A	0.9794
741.2	13.49	0.5999	A	0.9794
729.2	13.71	5.374	A	0.9794
724.9	13.8	0.0076	A	0.9794
724.2	13.81	0.2225	A	0.9794
724.1	13.81	0.2123	A	0.9794
697.9	14.33	0.0387	A	0.9794
697.9	14.33	0.0394	A	0.9794
688.4	14.53	0.8842	A	0.9794
688.4	14.53	0.8874	A	0.9794
673.8	14.84	0.887	A	0.9794
669.2	14.94	0.3462	A	0.9794
669.2	14.94	0.3408	A	0.9794
662.3	15.1	1.56	A	0.9794
660.6	15.14	5.084	A	0.9794
660.6	15.14	5.074	A	0.9794
636.6	15.71	3.302	A	0.9794
636.6	15.71	3.303	A	0.9794
628.4	15.91	0.0328	A	0.9794
622.2	16.07	0.0004	A	0.9794
612	16.34	1.843	A	0.9794
611.4	16.36	4.875	A	0.9794
611.4	16.36	4.876	A	0.9794
601.5	16.63	0.0611	A	0.9794
601.4	16.63	0.0564	A	0.9794
578.1	17.3	0.1004	A	0.9794
578	17.3	0.1018	A	0.9794
564.7	17.71	0.0002	A	0.9794
550.1	18.18	12.64	A	0.9794
550	18.18	12.67	A	0.9794
549.8	18.19	0.0925	A	0.9794
535.4	18.68	4.327	A	0.9794
533.2	18.75	0.008	A	0.9794
533.2	18.75	0.0067	A	0.9794
532.9	18.77	0.1333	A	0.9794
523	19.12	2.228	A	0.9794
523	19.12	2.233	A	0.9794
492.7	20.3	0.2387	A	0.9794
477.3	20.95	0.1885	A	0.9794
477.3	20.95	0.186	A	0.9794
446	22.42	0.0551	A	0.9794
444.8	22.48	0.1058	A	0.9794
444.8	22.48	0.1123	A	0.9794
440.2	22.72	0.3046	A	0.9794
440.2	22.72	0.2915	A	0.9794
436.5	22.91	2.6	A	0.9794
421.6	23.72	0.0016	A	0.9794
402.3	24.86	0.2217	A	0.9794
402.3	24.86	0.2211	A	0.9794
386.8	25.86	0.0701	A	0.9794
386.8	25.86	0.072	A	0.9794
367.4	27.21	0.0327	A	0.9794
333.6	29.98	0.0465	A	0.9794
333.5	29.98	0.0468	A	0.9794
324.9	30.78	0.0513	A	0.9794
305.4	32.74	0.1717	A	0.9794
305.4	32.74	0.1716	A	0.9794
292	34.24	0.9662	A	0.9794
276.1	36.22	0.0031	A	0.9794
261.5	38.24	0.0275	A	0.9794
261.5	38.25	0.0267	A	0.9794
232.5	43	0.2669	A	0.9794
232.5	43	0.2666	A	0.9794
223	44.85	1.232	A	0.9794
207.7	48.14	0.0384	A	0.9794
173.7	57.58	0.0131	A	0.9794
173.4	57.67	0.0129	A	0.9794
162	61.73	0.198	A	0.9794
134.4	74.38	0.003	A	0.9794
134.4	74.41	0.0029	A	0.9794
124.8	80.1	0.175	A	0.9794
124.7	80.17	0.1748	A	0.9794
116.9	85.51	0.6457	A	0.9794
80.16	124.7	0.0011	A	0.9794
80.11	124.8	0.0008	A	0.9794
74.31	134.6	0.7987	A	0.9794
58.77	170.1	0.0038	A	0.9794
58.62	170.6	0.0037	A	0.9794
41.3	242.2	0.4655	A	0.9794
11.54	866.2	0.0087	A	0.9794
8.954	1117	0.0002	A	0.9794
8.87	1127	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