NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.169	10.06	A	0.9597
3154	3.171	16.13	A	0.9597
3151	3.173	11.09	A	0.9597
3123	3.202	37.37	A	0.9597
3121	3.205	32.88	A	0.9597
3119	3.206	28.43	A	0.9597
3112	3.214	4.72	A	0.9597
3107	3.219	0.4056	A	0.9597
3104	3.221	7.564	A	0.9597
3103	3.222	8.689	A	0.9597
3102	3.224	13.46	A	0.9597
3100	3.226	7.093	A	0.9597
3100	3.226	0.2107	A	0.9597
3099	3.227	13.52	A	0.9597
3095	3.231	13.48	A	0.9597
3087	3.24	16.18	A	0.9597
3086	3.24	14.69	A	0.9597
3084	3.243	14.69	A	0.9597
3081	3.245	13.37	A	0.9597
3080	3.247	9.986	A	0.9597
3077	3.25	6.607	A	0.9597
3075	3.253	0.4639	A	0.9597
3074	3.253	0.4209	A	0.9597
3072	3.255	0.1744	A	0.9597
1612	6.203	0.0187	A	0.9691
1611	6.209	0.8651	A	0.9691
1610	6.212	40.02	A	0.9691
1601	6.246	12.48	A	0.9691
1596	6.267	161.9	A	0.9691
1587	6.3	49.63	A	0.9691
1583	6.319	256.8	A	0.9691
1579	6.333	52.85	A	0.9691
1578	6.339	61.46	A	0.9691
1571	6.364	233.2	A	0.9691
1571	6.366	43.08	A	0.9691
1568	6.379	109.9	A	0.9691
1564	6.393	431.6	A	0.9691
1543	6.482	12.64	A	0.9691
1525	6.559	82.75	A	0.9691
1523	6.567	20.42	A	0.9691
1517	6.594	4.995	A	0.9691
1502	6.656	7.876	A	0.9691
1497	6.681	2.34	A	0.9691
1490	6.712	10.69	A	0.9691
1480	6.758	1.802	A	0.9691
1474	6.784	12.6	A	0.9691
1468	6.81	6.57	A	0.9691
1465	6.825	0.1315	A	0.9691
1462	6.839	35.37	A	0.9691
1461	6.846	46.03	A	0.9691
1442	6.936	230.8	A	0.9691
1435	6.969	8.134	A	0.9691
1430	6.995	37.02	A	0.9691
1425	7.017	178.8	A	0.9691
1411	7.087	29.63	A	0.9691
1411	7.088	1.27	A	0.9691
1406	7.114	136.7	A	0.9691
1380	7.244	20.7	A	0.9691
1378	7.257	11.37	A	0.9691
1375	7.27	41.52	A	0.9691
1372	7.291	77.01	A	0.9691
1359	7.358	49.86	A	0.9691
1357	7.37	212.1	A	0.9691
1352	7.398	159.4	A	0.9691
1345	7.435	181.9	A	0.9691
1341	7.457	2.86	A	0.9691
1335	7.493	2.54	A	0.9691
1329	7.523	51.49	A	0.9691
1324	7.551	86.76	A	0.9691
1320	7.574	85.34	A	0.9691
1316	7.597	125.8	A	0.9691
1315	7.605	108.9	A	0.9691
1311	7.63	6.688	A	0.9691
1308	7.645	29.16	A	0.9691
1296	7.717	65.92	A	0.9691
1280	7.81	154.7	A	0.9691
1272	7.86	136.3	A	0.9691
1266	7.896	52.66	A	0.9691
1262	7.923	11.81	A	0.9691
1256	7.961	92.54	A	0.9691
1253	7.982	51.39	A	0.9691
1249	8.009	395.7	A	0.9691
1237	8.087	11.36	A	0.9691
1220	8.196	6.545	A	0.9691
1212	8.252	34.09	A	0.9691
1208	8.276	110.7	A	0.9691
1193	8.38	13.61	A	0.9691
1186	8.431	47.97	A	0.9691
1186	8.433	78.39	A	0.9691
1178	8.49	2.25	A	0.9691
1173	8.524	2.68	A	0.9691
1172	8.531	2.008	A	0.9691
1146	8.727	0.6313	A	0.9691
1139	8.776	30.98	A	0.9691
1130	8.846	32.41	A	0.9691
1120	8.929	3.152	A	0.9691
1111	9.001	4.482	A	0.9691
1110	9.008	39.9	A	0.9691
1100	9.091	14.4	A	0.9691
1091	9.169	6.116	A	0.9691
1078	9.279	0.3569	A	0.9691
1074	9.314	41.6	A	0.9794
1072	9.326	7.166	A	0.9794
1071	9.335	23.72	A	0.9794
1065	9.386	29.35	A	0.9794
1060	9.438	1.01	A	0.9794
1048	9.543	43.76	A	0.9794
1003	9.975	4.626	A	0.9794
1002	9.983	3.771	A	0.9794
990.2	10.1	0.1373	A	0.9794
977.4	10.23	0.1465	A	0.9794
977.2	10.23	0.0342	A	0.9794
975	10.26	0.6446	A	0.9794
963.3	10.38	17.68	A	0.9794
959.9	10.42	54.39	A	0.9794
959.4	10.42	283.5	A	0.9794
958.7	10.43	211.6	A	0.9794
930.6	10.75	0.1655	A	0.9794
929.7	10.76	0.0596	A	0.9794
928.7	10.77	1.151	A	0.9794
915.1	10.93	9.159	A	0.9794
912.8	10.96	7.757	A	0.9794
890.9	11.23	0.3979	A	0.9794
889	11.25	0.1797	A	0.9794
885.1	11.3	0.7275	A	0.9794
864.5	11.57	226.2	A	0.9794
857.5	11.66	10.24	A	0.9794
855.4	11.69	17.98	A	0.9794
854.8	11.7	6.75	A	0.9794
853.6	11.72	8.023	A	0.9794
841.1	11.89	17.25	A	0.9794
836	11.96	508.8	A	0.9794
829.3	12.06	14.05	A	0.9794
823.2	12.15	6.867	A	0.9794
819.5	12.2	15.99	A	0.9794
800.4	12.49	24.3	A	0.9794
798.8	12.52	25.49	A	0.9794
791.4	12.64	13.01	A	0.9794
780.7	12.81	20.78	A	0.9794
774.7	12.91	4.918	A	0.9794
766.2	13.05	2.128	A	0.9794
758.9	13.18	99.48	A	0.9794
757.3	13.21	56.9	A	0.9794
755.8	13.23	14.07	A	0.9794
754.9	13.25	407.1	A	0.9794
745.1	13.42	95.31	A	0.9794
743.2	13.46	16.89	A	0.9794
739.4	13.53	4.536	A	0.9794
727.8	13.74	1.686	A	0.9794
722.8	13.83	3.029	A	0.9794
719.3	13.9	2.297	A	0.9794
716.4	13.96	0.5443	A	0.9794
690	14.49	0.4219	A	0.9794
685.6	14.59	8.762	A	0.9794
684.6	14.61	7.158	A	0.9794
676.2	14.79	141.1	A	0.9794
670.7	14.91	0.7136	A	0.9794
667	14.99	0.1517	A	0.9794
665.2	15.03	0.2545	A	0.9794
658.7	15.18	12.75	A	0.9794
654.7	15.27	185.8	A	0.9794
635.3	15.74	8.36	A	0.9794
633.8	15.78	12.47	A	0.9794
631.7	15.83	5.309	A	0.9794
626.1	15.97	0.2443	A	0.9794
618.2	16.18	0.5567	A	0.9794
608.3	16.44	4.762	A	0.9794
603	16.58	1.591	A	0.9794
601.6	16.62	38.66	A	0.9794
599.6	16.68	7.381	A	0.9794
595.1	16.8	0.0407	A	0.9794
574.2	17.42	0.0435	A	0.9794
569.3	17.56	0.0437	A	0.9794
557.1	17.95	0.296	A	0.9794
548.8	18.22	9.713	A	0.9794
547.9	18.25	0.1421	A	0.9794
546.6	18.3	21.25	A	0.9794
531.4	18.82	0.8677	A	0.9794
529.6	18.88	4.933	A	0.9794
525.4	19.03	0.3384	A	0.9794
521.1	19.19	0.4891	A	0.9794
519.9	19.24	3.715	A	0.9794
504.6	19.82	113.5	A	0.9794
479.9	20.84	0.3122	A	0.9794
472.1	21.18	4.106	A	0.9794
469.4	21.3	0.086	A	0.9794
444.7	22.49	1.981	A	0.9794
443.6	22.54	2.454	A	0.9794
440.7	22.69	12.5	A	0.9794
438.4	22.81	1.277	A	0.9794
436	22.94	0.1493	A	0.9794
432.1	23.14	3.958	A	0.9794
420.1	23.8	0.4309	A	0.9794
400.8	24.95	4.438	A	0.9794
392.5	25.48	17.77	A	0.9794
384.8	25.99	0.1837	A	0.9794
382.2	26.16	0.1616	A	0.9794
365.8	27.34	0.3533	A	0.9794
329.4	30.36	0.1449	A	0.9794
325.8	30.69	0.086	A	0.9794
322.3	31.02	1.4	A	0.9794
304.3	32.86	1.914	A	0.9794
296.1	33.77	7.945	A	0.9794
286.4	34.92	1.267	A	0.9794
275.3	36.33	0.0068	A	0.9794
257.3	38.87	0.382	A	0.9794
254.7	39.27	0.0117	A	0.9794
232.4	43.03	5.409	A	0.9794
218	45.87	2.662	A	0.9794
207.4	48.23	0.475	A	0.9794
174.5	57.32	0.1564	A	0.9794
172.7	57.89	0.7743	A	0.9794
161.3	62	2.464	A	0.9794
133.4	74.98	0.2108	A	0.9794
132.2	75.67	2.893	A	0.9794
129.2	77.4	13.43	A	0.9794
123.8	80.78	8.384	A	0.9794
118.3	84.55	14.89	A	0.9794
88.71	112.7	254.5	A	0.9794
81.45	122.8	0.4485	A	0.9794
80.77	123.8	18.03	A	0.9794
72.81	137.3	7.752	A	0.9794
58.68	170.4	0.3788	A	0.9794
57	175.4	0.3541	A	0.9794
40.52	246.8	1.136	A	0.9794
14.28	700.5	0.2144	A	0.9794
7.949	1258	0.0447	A	0.9794
5.192	1926	2.643	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