NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.168	6.877	B	0.9597
3156	3.168	0.0028	A	0.9597
3135	3.19	0.0776	A	0.9597
3135	3.19	17.63	B	0.9597
3128	3.197	0.0584	A	0.9597
3128	3.197	16.04	B	0.9597
3116	3.21	1.915	B	0.9597
3115	3.21	0.0009	A	0.9597
3115	3.211	0.1641	A	0.9597
3114	3.211	10.97	B	0.9597
3109	3.216	1.224	B	0.9597
3109	3.216	0.0001	A	0.9597
3106	3.22	0.0426	A	0.9597
3106	3.22	3.847	B	0.9597
3098	3.228	1.896	B	0.9597
3098	3.228	0.0349	A	0.9597
3094	3.232	0.0207	A	0.9597
3094	3.232	5.729	B	0.9597
3092	3.234	0.6272	B	0.9597
3092	3.234	0.0236	A	0.9597
3087	3.239	0.0048	B	0.9597
3087	3.239	0.0002	A	0.9597
1608	6.218	2.279	A	0.9691
1604	6.235	3.137	A	0.9691
1604	6.236	235.3	B	0.9691
1591	6.287	1798	B	0.9691
1587	6.3	0.4706	A	0.9691
1586	6.304	246	B	0.9691
1579	6.332	24.44	B	0.9691
1570	6.368	6.464	A	0.9691
1556	6.427	392.9	B	0.9691
1555	6.431	0.7451	A	0.9691
1552	6.444	0.45	A	0.9691
1545	6.473	71.82	B	0.9691
1529	6.542	133.4	B	0.9691
1521	6.574	0.3707	A	0.9691
1512	6.613	2.374	A	0.9691
1499	6.673	29.97	B	0.9691
1497	6.679	1.53	A	0.9691
1490	6.711	305.2	B	0.9691
1485	6.733	36.08	B	0.9691
1463	6.833	0.1204	A	0.9691
1461	6.845	69.95	B	0.9691
1459	6.855	0.0268	A	0.9691
1449	6.901	74.8	B	0.9691
1449	6.903	2.185	A	0.9691
1441	6.938	75.51	B	0.9691
1434	6.971	1.58	A	0.9691
1420	7.044	0.1615	A	0.9691
1415	7.066	3.186	A	0.9691
1405	7.118	103.6	B	0.9691
1399	7.15	1.84	A	0.9691
1390	7.192	180.4	B	0.9691
1387	7.212	178.2	B	0.9691
1370	7.298	1.398	A	0.9691
1369	7.306	0.5075	A	0.9691
1367	7.318	175	B	0.9691
1354	7.385	1.034	A	0.9691
1348	7.416	102.3	B	0.9691
1344	7.443	115.6	B	0.9691
1343	7.444	0.4162	A	0.9691
1330	7.521	444.3	B	0.9691
1329	7.527	4.072	A	0.9691
1325	7.549	36.82	B	0.9691
1315	7.605	1.684	A	0.9691
1314	7.609	68.3	B	0.9691
1307	7.651	0.3222	A	0.9691
1295	7.721	504.6	B	0.9691
1285	7.781	1.139	A	0.9691
1267	7.89	737.8	B	0.9691
1255	7.971	3.013	A	0.9691
1253	7.981	163.8	B	0.9691
1247	8.017	0.0008	A	0.9691
1247	8.018	600.6	B	0.9691
1226	8.156	3.737	A	0.9691
1218	8.207	2.137	A	0.9691
1218	8.208	105.9	B	0.9691
1210	8.261	69.91	B	0.9691
1202	8.319	1.741	A	0.9691
1187	8.426	119.5	B	0.9691
1184	8.445	0.008	A	0.9691
1174	8.521	0.6855	B	0.9691
1171	8.543	3.217	A	0.9691
1165	8.587	0.2001	A	0.9691
1140	8.768	19.59	B	0.9691
1123	8.902	0.3202	A	0.9691
1113	8.986	58	B	0.9691
1110	9.01	0.2969	A	0.9691
1104	9.062	2.578	B	0.9691
1095	9.133	133.6	B	0.9691
1094	9.141	0.1695	A	0.9691
1086	9.209	59.59	B	0.9691
1068	9.362	0.1572	A	0.9794
1062	9.418	6.521	B	0.9794
1057	9.457	0.5882	A	0.9794
1042	9.601	204.6	B	0.9794
1036	9.651	1.5	A	0.9794
997.5	10.03	0.4065	B	0.9794
997.4	10.03	0.4118	A	0.9794
994.4	10.06	0.2356	A	0.9794
994.4	10.06	18.88	B	0.9794
984.8	10.15	6.549	B	0.9794
984.3	10.16	0.0412	A	0.9794
983.7	10.17	6.232	B	0.9794
976.8	10.24	0.1421	B	0.9794
976.5	10.24	0.0265	A	0.9794
949.3	10.53	0.8414	A	0.9794
949.1	10.54	0.0437	B	0.9794
917.8	10.9	0.1154	B	0.9794
917.5	10.9	0.3023	A	0.9794
915.5	10.92	0.1254	A	0.9794
904.8	11.05	0.0291	A	0.9794
904.6	11.05	0.1743	B	0.9794
889.8	11.24	7.687	B	0.9794
862.2	11.6	0.5535	B	0.9794
861.5	11.61	0.6667	A	0.9794
857.9	11.66	0.8797	A	0.9794
851.4	11.74	35.9	B	0.9794
844.6	11.84	1.369	B	0.9794
839.8	11.91	30.9	A	0.9794
834.6	11.98	0.1845	A	0.9794
809.4	12.35	0.076	A	0.9794
809.3	12.36	1.207	B	0.9794
796.2	12.56	30.91	B	0.9794
790.5	12.65	103.1	A	0.9794
789.7	12.66	0.0799	B	0.9794
768.1	13.02	2.78	A	0.9794
767.3	13.03	63.27	B	0.9794
764.6	13.08	3.018	B	0.9794
764.5	13.08	71.5	A	0.9794
737.4	13.56	46.05	A	0.9794
736.3	13.58	1.247	B	0.9794
734.3	13.62	3.273	A	0.9794
715	13.99	0.092	B	0.9794
714.1	14	7.927	A	0.9794
710.9	14.07	1.385	B	0.9794
710.3	14.08	0.5433	A	0.9794
708.6	14.11	0.0709	A	0.9794
681.4	14.68	33.08	B	0.9794
679.6	14.71	3.826	A	0.9794
675.7	14.8	1.851	B	0.9794
669.1	14.94	0.3297	A	0.9794
663.7	15.07	0.0037	A	0.9794
662.6	15.09	1.993	B	0.9794
658.1	15.2	4.734	B	0.9794
630.7	15.86	100.5	B	0.9794
622.8	16.06	0.0079	A	0.9794
618.8	16.16	0.3746	B	0.9794
617	16.21	0.8088	A	0.9794
607.4	16.46	5.247	B	0.9794
606.2	16.5	0.0358	A	0.9794
605.9	16.5	30.33	B	0.9794
593.6	16.85	2.245	A	0.9794
579.1	17.27	1.1	B	0.9794
562.2	17.79	0.0207	A	0.9794
555	18.02	7.903	B	0.9794
546.5	18.3	10.74	B	0.9794
546.4	18.3	4.628	A	0.9794
541.3	18.47	0.0812	A	0.9794
524.2	19.08	3.021	B	0.9794
515.5	19.4	0.0755	B	0.9794
507.4	19.71	0.6259	A	0.9794
496.3	20.15	0.3059	A	0.9794
490.4	20.39	1.392	B	0.9794
485	20.62	0.3755	A	0.9794
484	20.66	0.5288	B	0.9794
460.1	21.74	1.981	A	0.9794
454.7	21.99	2.722	B	0.9794
450.2	22.21	3.321	B	0.9794
437.8	22.84	0.5512	A	0.9794
432.8	23.11	0.4586	B	0.9794
426.6	23.44	0.8381	A	0.9794
399.9	25.01	0.0245	A	0.9794
392.4	25.48	13.63	B	0.9794
385.5	25.94	9.034	B	0.9794
381.2	26.23	0.0126	A	0.9794
349.3	28.63	0.0527	A	0.9794
338.3	29.56	0.125	B	0.9794
322.1	31.05	0	A	0.9794
316.3	31.61	1.149	B	0.9794
314.6	31.79	14.85	B	0.9794
301.8	33.14	1.504	A	0.9794
289.9	34.49	0.8731	B	0.9794
273.9	36.51	0.2526	A	0.9794
269.2	37.14	6.969	B	0.9794
269.1	37.16	0.2261	A	0.9794
230.3	43.43	0.2918	B	0.9794
223.4	44.77	0.3036	A	0.9794
202.6	49.35	0.8321	A	0.9794
175.4	57.02	1.282	A	0.9794
173.5	57.64	0.4186	B	0.9794
169.8	58.88	0.0212	A	0.9794
138.5	72.21	0.114	B	0.9794
129.1	77.45	1.446	A	0.9794
117.2	85.33	1.266	B	0.9794
111.1	89.98	1.041	A	0.9794
106.4	94.01	0.2448	B	0.9794
87.09	114.8	0.0553	B	0.9794
69.87	143.1	2.529	A	0.9794
52.42	190.7	1.107	A	0.9794
51.65	193.6	0.0097	B	0.9794
23.33	428.6	0.0125	B	0.9794
19.77	505.7	0.2087	A	0.9794
12.81	780.5	0.0464	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