NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	17.08	A	0.9597
3118	3.207	23.72	A	0.9597
3108	3.218	14.76	A	0.9597
3102	3.223	60.94	A	0.9597
3102	3.224	61.09	A	0.9597
3099	3.227	73.7	A	0.9597
3097	3.229	102.1	A	0.9597
3094	3.232	64.45	A	0.9597
3089	3.237	6.684	A	0.9597
3089	3.237	1.312	A	0.9597
3086	3.241	22.87	A	0.9597
3083	3.244	8.891	A	0.9597
3081	3.245	2.413	A	0.9597
3079	3.247	7.759	A	0.9597
3078	3.249	0.9819	A	0.9597
3077	3.25	2.584	A	0.9597
3073	3.254	0.9097	A	0.9597
3059	3.269	61.93	A	0.9597
3059	3.269	114	A	0.9597
3047	3.282	41.81	A	0.9597
3046	3.283	49.9	A	0.9597
3043	3.286	4.327	A	0.9597
3043	3.287	17.39	A	0.9597
3041	3.288	82.87	A	0.9597
3039	3.29	90	A	0.9597
3038	3.291	154.2	A	0.9597
1608	6.218	42.77	A	0.9691
1605	6.231	33.32	A	0.9691
1598	6.259	42.6	A	0.9691
1592	6.281	14.91	A	0.9691
1588	6.295	60.56	A	0.9691
1585	6.311	117.4	A	0.9691
1578	6.338	149.8	A	0.9691
1577	6.341	762.7	A	0.9691
1573	6.359	12.71	A	0.9691
1570	6.368	1193	A	0.9691
1563	6.399	1255	A	0.9691
1554	6.436	59.57	A	0.9691
1550	6.453	1070	A	0.9691
1539	6.498	158.5	A	0.9691
1523	6.564	165.8	A	0.9691
1510	6.623	39.42	A	0.9691
1497	6.681	3.327	A	0.9691
1491	6.707	5.397	A	0.9691
1489	6.716	372	A	0.9691
1486	6.729	54.79	A	0.9691
1479	6.763	231.8	A	0.9691
1474	6.785	103.3	A	0.9691
1469	6.807	61.54	A	0.9691
1462	6.839	20	A	0.9691
1454	6.875	248.3	A	0.9691
1447	6.913	1.923	A	0.9691
1441	6.941	124.8	A	0.9691
1436	6.966	881.5	A	0.9691
1427	7.006	153.1	A	0.9691
1421	7.039	44.32	A	0.9691
1404	7.12	43.35	A	0.9691
1395	7.169	303.9	A	0.9691
1388	7.207	65.92	A	0.9691
1382	7.237	38.41	A	0.9691
1368	7.309	188.7	A	0.9691
1360	7.352	7.115	A	0.9691
1352	7.399	84.13	A	0.9691
1348	7.417	31.08	A	0.9691
1340	7.46	7.612	A	0.9691
1337	7.48	188.5	A	0.9691
1332	7.506	179.5	A	0.9691
1332	7.51	34.6	A	0.9691
1329	7.523	91.97	A	0.9691
1315	7.606	247.5	A	0.9691
1309	7.638	13.24	A	0.9691
1305	7.664	5.313	A	0.9691
1304	7.67	45.57	A	0.9691
1300	7.691	634.7	A	0.9691
1291	7.746	63.02	A	0.9691
1283	7.791	1.215	A	0.9691
1280	7.81	12.26	A	0.9691
1274	7.848	666.7	A	0.9691
1261	7.928	6.336	A	0.9691
1257	7.958	521.1	A	0.9691
1253	7.98	102.4	A	0.9691
1244	8.041	326.8	A	0.9691
1243	8.045	154.9	A	0.9691
1240	8.068	573.9	A	0.9691
1222	8.182	1593	A	0.9691
1210	8.266	39.61	A	0.9691
1208	8.276	36.69	A	0.9691
1203	8.311	707.3	A	0.9691
1192	8.388	123.7	A	0.9691
1185	8.436	9.013	A	0.9691
1183	8.453	499.1	A	0.9691
1177	8.498	1043	A	0.9691
1167	8.565	6.279	A	0.9691
1163	8.596	78.92	A	0.9691
1154	8.667	10.17	A	0.9691
1146	8.729	4.759	A	0.9691
1138	8.785	5.018	A	0.9691
1120	8.928	213.6	A	0.9691
1115	8.969	20.46	A	0.9691
1105	9.05	70.91	A	0.9691
1104	9.058	407.3	A	0.9691
1102	9.07	130.2	A	0.9691
1092	9.161	21.12	A	0.9691
1088	9.192	11.14	A	0.9691
1083	9.23	50.54	A	0.9794
1080	9.257	46.19	A	0.9691
1076	9.289	3.328	A	0.9794
1065	9.387	11.38	A	0.9794
1063	9.408	38.71	A	0.9794
1045	9.572	134.4	A	0.9794
1024	9.764	58.12	A	0.9794
999.5	10.01	84.68	A	0.9794
996.7	10.03	23.93	A	0.9794
986.9	10.13	13.06	A	0.9794
980.3	10.2	124.5	A	0.9794
937.3	10.67	1.276	A	0.9794
936.9	10.67	2.536	A	0.9794
936.4	10.68	14.68	A	0.9794
922.7	10.84	1.867	A	0.9794
916.6	10.91	1.269	A	0.9794
915.3	10.93	1.774	A	0.9794
906.8	11.03	0.9549	A	0.9794
903.6	11.07	1.527	A	0.9794
898.6	11.13	1.954	A	0.9794
890.7	11.23	1.156	A	0.9794
873.7	11.45	30.68	A	0.9794
859.3	11.64	70.68	A	0.9794
854.6	11.7	2.948	A	0.9794
852.4	11.73	1.767	A	0.9794
849	11.78	6.607	A	0.9794
840.1	11.9	13.94	A	0.9794
838.2	11.93	0.8801	A	0.9794
836.3	11.96	37.98	A	0.9794
833.3	12	6.294	A	0.9794
832.4	12.01	120.8	A	0.9794
812.5	12.31	0.8327	A	0.9794
809.5	12.35	12.3	A	0.9794
807.2	12.39	7.394	A	0.9794
804.1	12.44	4.891	A	0.9794
801.1	12.48	1.899	A	0.9794
796.7	12.55	2.424	A	0.9794
788.5	12.68	7.277	A	0.9794
782.9	12.77	5.532	A	0.9794
778.3	12.85	13.84	A	0.9794
770.5	12.98	171.7	A	0.9794
767.9	13.02	44.24	A	0.9794
763.8	13.09	44.95	A	0.9794
747.8	13.37	57.96	A	0.9794
747	13.39	31.66	A	0.9794
746.5	13.4	33.97	A	0.9794
742.6	13.47	23.44	A	0.9794
733.8	13.63	21.66	A	0.9794
731.9	13.66	26.16	A	0.9794
724.8	13.8	1.342	A	0.9794
721.4	13.86	2.885	A	0.9794
721.2	13.87	4.507	A	0.9794
717.4	13.94	1.587	A	0.9794
716.3	13.96	6.792	A	0.9794
698.7	14.31	0.6588	A	0.9794
692.7	14.44	4.457	A	0.9794
690.4	14.48	35.61	A	0.9794
681	14.69	8.499	A	0.9794
678.8	14.73	7.04	A	0.9794
661	15.13	17.03	A	0.9794
653.6	15.3	13.86	A	0.9794
646.6	15.47	2.995	A	0.9794
644.9	15.51	0.9084	A	0.9794
631	15.85	8.052	A	0.9794
629.2	15.89	2.666	A	0.9794
616.6	16.22	24.07	A	0.9794
614.9	16.26	54.35	A	0.9794
611	16.37	3.774	A	0.9794
607.3	16.47	1.421	A	0.9794
605.3	16.52	0.1673	A	0.9794
593.2	16.86	0.1577	A	0.9794
583	17.15	2.415	A	0.9794
576.4	17.35	2.852	A	0.9794
572.8	17.46	0.4099	A	0.9794
560.1	17.85	2.616	A	0.9794
551.3	18.14	0.8675	A	0.9794
548.8	18.22	1.281	A	0.9794
543.6	18.4	8.967	A	0.9794
536.6	18.64	0.1824	A	0.9794
521.5	19.18	0.1842	A	0.9794
515.4	19.4	0.7264	A	0.9794
505.5	19.78	4.273	A	0.9794
501.7	19.93	1.773	A	0.9794
489.7	20.42	0.1021	A	0.9794
483	20.7	48.18	A	0.9794
467.9	21.37	5.136	A	0.9794
466.4	21.44	3.962	A	0.9794
464.1	21.55	3.122	A	0.9794
456.8	21.89	12.95	A	0.9794
443.8	22.53	103.6	A	0.9794
440.4	22.7	1.683	A	0.9794
427.9	23.37	9.63	A	0.9794
416.2	24.02	1.879	A	0.9794
414	24.15	53.66	A	0.9794
400.5	24.97	6.048	A	0.9794
390.6	25.6	6.629	A	0.9794
382.7	26.13	1.994	A	0.9794
365.8	27.33	0.469	A	0.9794
345.6	28.94	1.078	A	0.9794
339.6	29.45	2.458	A	0.9794
326.5	30.63	2.447	A	0.9794
322.9	30.97	0.8017	A	0.9794
307.9	32.48	99.87	A	0.9794
306.1	32.66	27.08	A	0.9794
299.9	33.34	1.312	A	0.9794
289	34.6	0.8047	A	0.9794
276.7	36.14	0.2232	A	0.9794
270	37.04	13.17	A	0.9794
262	38.18	0.0926	A	0.9794
225.5	44.35	0.5235	A	0.9794
215.1	46.5	0.7213	A	0.9794
189	52.9	0.3337	A	0.9794
182.4	54.82	0.5579	A	0.9794
160.8	62.21	0.5701	A	0.9794
155.2	64.42	7.001	A	0.9794
136.4	73.33	0.7424	A	0.9794
132.2	75.62	0.3052	A	0.9794
127.6	78.4	0.0849	A	0.9794
114	87.7	0.6976	A	0.9794
112.7	88.73	0.4627	A	0.9794
110.5	90.49	0.2301	A	0.9794
86.51	115.6	0.419	A	0.9794
70.31	142.2	0.0364	A	0.9794
67.5	148.1	0.0445	A	0.9794
52.24	191.4	0.11	A	0.9794
44.96	222.4	0.2787	A	0.9794
23.07	433.4	0.0107	A	0.9794
17.12	584.1	0.0415	A	0.9794
10.25	975.8	0.0059	A	0.9794
9.745	1026	0.0023	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