NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3087	3.239	17.45	A₁	0.9595
3087	3.239	76.29	B₂	0.9595
3085	3.241	15.21	A₁	0.9595
3085	3.241	11.32	B₂	0.9595
3085	3.242	41.33	A₁	0.9595
3084	3.242	10.25	B₂	0.9595
3069	3.258	0.0468	A₁	0.9595
3069	3.258	0.0012	B₂	0.9595
3068	3.259	2.737	A₁	0.9595
3068	3.259	1.587	B₂	0.9595
3068	3.26	4.69	A₁	0.9595
3066	3.261	1.272	B₂	0.9595
3065	3.263	6.059	A₁	0.9595
3064	3.263	6.887	A₁	0.9595
3063	3.265	5.69	B₂	0.9595
3063	3.265	1.864	A₁	0.9595
3062	3.266	0.3544	B₂	0.9595
1597	6.262	9.118	A₁	0.9523
1593	6.279	28.36	A₁	0.9523
1588	6.299	6.414	B₂	0.9523
1579	6.332	562.1	B₂	0.9523
1576	6.344	3.115	B₂	0.9523
1574	6.355	109.4	B₂	0.9523
1570	6.368	235.8	A₁	0.9523
1560	6.41	0.0106	A₁	0.9523
1552	6.444	16.23	A₁	0.9523
1547	6.462	31.66	B₂	0.9523
1538	6.502	3.51	A₁	0.9523
1523	6.565	172.7	B₂	0.9523
1500	6.665	24.29	A₁	0.9523
1492	6.704	0.6028	B₂	0.9523
1481	6.752	0.5452	A₁	0.9523
1479	6.764	0.3257	B₂	0.9523
1474	6.785	59.24	A₁	0.9523
1465	6.827	2.501	A₁	0.9523
1459	6.853	8.075	B₂	0.9523
1448	6.905	36.94	B₂	0.9523
1444	6.924	43.81	A₁	0.9523
1438	6.954	19.03	B₂	0.9523
1433	6.976	2.164	A₁	0.9523
1421	7.039	1.155	A₁	0.9523
1418	7.052	12.3	B₂	0.9523
1416	7.061	2.193	B₂	0.9523
1405	7.115	1.232	B₂	0.9523
1400	7.141	5.528	A₁	0.9523
1398	7.153	3.467	A₁	0.9523
1395	7.169	2.831	B₂	0.9523
1388	7.203	3.692	A₁	0.9523
1383	7.23	5.278	B₂	0.9523
1377	7.262	1.19	B₂	0.9523
1373	7.285	12.31	A₁	0.9523
1367	7.316	0.7845	A₁	0.9523
1363	7.338	0.2533	B₂	0.9523
1359	7.361	0.158	B₂	0.9523
1352	7.398	3.437	A₁	0.9523
1344	7.443	51.44	B₂	0.9523
1334	7.496	1.088	A₁	0.9523
1324	7.555	258	B₂	0.9523
1323	7.557	172.9	A₁	0.9523
1312	7.62	5.773	A₁	0.9523
1309	7.638	178.9	B₂	0.9523
1297	7.708	0.0701	B₂	0.9523
1279	7.82	2.559	A₁	0.9523
1267	7.892	60.23	A₁	0.9523
1263	7.917	10.91	B₂	0.9523
1254	7.977	47.61	B₂	0.9523
1243	8.047	3.453	A₁	0.9523
1224	8.171	22.58	A₁	0.9523
1224	8.172	17.96	B₂	0.9523
1217	8.217	5.352	A₁	0.9523
1210	8.264	16.95	B₂	0.9523
1200	8.332	0.0538	A₁	0.9523
1185	8.441	127.9	B₂	0.9523
1183	8.452	141	A₁	0.9523
1181	8.464	143.4	B₂	0.9523
1171	8.541	9.6	A₁	0.9523
1169	8.557	2.044	B₂	0.9523
1160	8.618	11.09	B₂	0.9523
1152	8.683	3.087	A₁	0.9523
1139	8.782	0.0716	B₂	0.9523
1113	8.987	21.22	A₁	0.9523
1099	9.098	2.018	B₂	0.9523
1089	9.186	3.832	A₁	0.9523
1083	9.237	4.379	B₂	0.9523
1058	9.453	0.8501	A₁	0.9563
1029	9.717	1.017	B₂	0.9563
992.3	10.08	0.0526	B₁	0.9563
991.5	10.09	0	A₂	0.9563
991.4	10.09	2.038	A₁	0.9563
987.5	10.13	0.0452	B₁	0.9563
984.5	10.16	0	A₂	0.9563
978.8	10.22	11.62	B₂	0.9563
978.6	10.22	0.0069	B₁	0.9563
977.6	10.23	0	A₂	0.9563
959.4	10.42	0.6002	A₁	0.9563
935.4	10.69	66.09	B₁	0.9563
918.4	10.89	101.1	B₁	0.9563
916.5	10.91	0.596	A₁	0.9563
914.6	10.93	0	A₂	0.9563
903.3	11.07	0.3845	B₂	0.9563
901	11.1	0.5059	B₁	0.9563
890.4	11.23	0	A₂	0.9563
883.7	11.32	0.8836	A₁	0.9563
853.7	11.71	0.2618	B₂	0.9563
848.4	11.79	61.46	B₁	0.9563
845.2	11.83	0	A₂	0.9563
840.4	11.9	0.5592	B₂	0.9563
838.6	11.92	5.955	A₁	0.9563
817.4	12.23	0	A₂	0.9563
802.5	12.46	18.63	B₁	0.9563
790.7	12.65	0	A₂	0.9563
789.4	12.67	8.794	B₁	0.9563
779.8	12.82	0.5366	A₁	0.9563
779.1	12.84	0.3958	B₁	0.9563
774.8	12.91	0	A₂	0.9563
774.5	12.91	2.443	B₂	0.9563
773.9	12.92	0.1619	B₁	0.9563
765.5	13.06	0	A₂	0.9563
759.6	13.16	8.042	B₂	0.9563
751.1	13.31	0.4117	B₁	0.9563
746	13.4	0.9174	A₁	0.9563
723	13.83	5.922	B₁	0.9563
721.5	13.86	0	A₂	0.9563
717.4	13.94	2.788	B₂	0.9563
706.8	14.15	0.0003	A₁	0.9563
705.8	14.17	5.534	B₁	0.9563
700.4	14.28	0	A₂	0.9563
671.5	14.89	0.1016	B₂	0.9563
669	14.95	1.557	B₁	0.9563
662	15.1	0.5648	A₁	0.9563
649.2	15.4	0.3357	B₂	0.9563
622.9	16.05	1.51	A₁	0.9563
621.9	16.08	0	A₂	0.9563
621.8	16.08	10.49	B₁	0.9563
616.4	16.22	1.965	A₁	0.9563
614.1	16.28	0.9053	B₁	0.9563
609.5	16.41	0	A₂	0.9563
602.3	16.6	0.0106	B₂	0.9563
575.8	17.37	0	A₂	0.9563
572.8	17.46	12.4	B₁	0.9563
571.9	17.48	0.3616	B₂	0.9563
564.4	17.72	0	A₂	0.9563
563.6	17.74	0.3373	A₁	0.9563
558.3	17.91	1.565	B₂	0.9563
554.7	18.03	3.042	B₁	0.9563
549.3	18.21	3.045	B₁	0.9563
544.8	18.35	0.0013	A₁	0.9563
538	18.59	0	A₂	0.9563
520.9	19.2	0.4214	B₂	0.9563
518.2	19.3	2.293	A₁	0.9563
502.8	19.89	0.643	B₂	0.9563
484	20.66	0.1329	B₁	0.9563
472.4	21.17	0.5232	A₁	0.9563
467.6	21.39	0.3629	B₂	0.9563
463.5	21.57	0	A₂	0.9563
449.2	22.26	0.0109	B₁	0.9563
426.4	23.45	8.094	B₂	0.9563
419.6	23.83	0.0569	A₁	0.9563
399.9	25	0	A₂	0.9563
383.4	26.08	2.941	A₁	0.9563
371.3	26.93	0	A₂	0.9563
370.3	27.01	0.0177	B₁	0.9563
368.6	27.13	0.1411	B₁	0.9563
362.6	27.58	0	A₂	0.9563
358.3	27.91	0.0111	B₂	0.9563
339.7	29.43	0.0276	A₁	0.9563
328.6	30.43	3.386	B₁	0.9563
305	32.78	1.69	B₁	0.9563
304.8	32.8	3.977	B₂	0.9563
303.9	32.9	0	A₂	0.9563
267.6	37.37	3.198	A₁	0.9563
262.2	38.14	5.002	B₂	0.9563
257.4	38.86	0	A₂	0.9563
255.5	39.13	2.4	B₁	0.9563
232.6	42.98	2.389	A₁	0.9563
218.9	45.68	0	A₂	0.9563
218.6	45.74	2.058	B₁	0.9563
181.1	55.23	0	A₂	0.9563
174.9	57.17	0.1762	B₁	0.9563
148.4	67.4	0.0578	B₁	0.9563
125.3	79.78	0	A₂	0.9563
108.3	92.3	0.6838	B₁	0.9563
87.4	114.4	0	A₂	0.9563
64.66	154.7	4.032	B₁	0.9563
42.74	234	0	A₂	0.9563
42.51	235.3	1.063	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

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