NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3082	3.245	19.51	A₁	0.9597
3081	3.245	74.83	B₂	0.9597
3079	3.247	8.325	A₁	0.9597
3079	3.247	30.72	B₂	0.9597
3079	3.248	39.92	A₁	0.9597
3079	3.248	15.53	B₂	0.9597
3067	3.261	0.3815	A₁	0.9597
3066	3.261	0.7108	B₂	0.9597
3065	3.263	6.925	A₁	0.9597
3065	3.263	1.225	B₂	0.9597
3064	3.264	13.29	A₁	0.9597
3064	3.264	0.7775	A₁	0.9597
3063	3.264	1.285	B₂	0.9597
3062	3.266	0.4728	B₂	0.9597
3062	3.266	13.29	A₁	0.9597
3060	3.267	8.405	B₂	0.9597
3060	3.268	0.8508	A₁	0.9597
3060	3.268	0.3097	A₁	0.9597
3059	3.269	0.1986	B₂	0.9597
1621	6.167	32.35	A₁	0.9691
1615	6.194	11.65	B₂	0.9691
1614	6.194	34.3	A₁	0.9691
1613	6.199	75.24	B₂	0.9691
1600	6.248	283.6	B₂	0.9691
1595	6.27	446.7	B₂	0.9691
1593	6.279	0.724	A₁	0.9691
1589	6.292	88.91	A₁	0.9691
1586	6.304	0.2162	A₁	0.9691
1578	6.337	238.8	B₂	0.9691
1575	6.347	15.06	A₁	0.9691
1559	6.416	7.041	A₁	0.9691
1557	6.422	291.9	B₂	0.9691
1542	6.484	9.781	B₂	0.9691
1535	6.515	0.2995	A₁	0.9691
1511	6.618	33.49	A₁	0.9691
1510	6.623	4.956	B₂	0.9691
1503	6.653	0.142	A₁	0.9691
1498	6.674	9.886	B₂	0.9691
1491	6.708	0.4436	B₂	0.9691
1488	6.723	20.52	A₁	0.9691
1481	6.754	21.97	B₂	0.9691
1467	6.814	24.3	A₁	0.9691
1461	6.843	0.8425	B₂	0.9691
1459	6.852	37.59	B₂	0.9691
1455	6.874	12.64	A₁	0.9691
1445	6.922	5.058	A₁	0.9691
1443	6.929	57.55	B₂	0.9691
1432	6.984	44.64	B₂	0.9691
1429	7	0.0001	A₁	0.9691
1424	7.022	8.294	B₂	0.9691
1423	7.03	7.87	A₁	0.9691
1416	7.063	18.83	A₁	0.9691
1416	7.063	3	B₂	0.9691
1410	7.093	0.2174	A₁	0.9691
1401	7.136	0.4093	B₂	0.9691
1399	7.147	3.822	A₁	0.9691
1395	7.167	0.2047	A₁	0.9691
1394	7.173	2.126	B₂	0.9691
1391	7.191	0.87	B₂	0.9691
1383	7.23	6.378	A₁	0.9691
1383	7.23	19.42	B₂	0.9691
1377	7.264	0.212	B₂	0.9691
1375	7.272	10.41	A₁	0.9691
1368	7.312	20.41	B₂	0.9691
1361	7.347	4.607	A₁	0.9691
1358	7.365	7.761	A₁	0.9691
1349	7.414	21.36	B₂	0.9691
1340	7.462	98.4	B₂	0.9691
1332	7.51	76.54	A₁	0.9691
1328	7.528	242.3	B₂	0.9691
1325	7.548	26.6	A₁	0.9691
1311	7.626	47.94	A₁	0.9691
1311	7.628	98	B₂	0.9691
1285	7.779	143.3	B₂	0.9691
1282	7.799	1.767	A₁	0.9691
1273	7.853	1.692	B₂	0.9691
1272	7.861	36.77	A₁	0.9691
1258	7.95	2.253	A₁	0.9691
1243	8.043	38.52	B₂	0.9691
1235	8.099	34.85	B₂	0.9691
1226	8.159	9.31	A₁	0.9691
1221	8.188	0.1351	B₂	0.9691
1214	8.237	7.101	A₁	0.9691
1203	8.31	10.8	B₂	0.9691
1199	8.342	4.763	A₁	0.9691
1190	8.405	6.095	A₁	0.9691
1182	8.462	124.3	B₂	0.9691
1178	8.49	51.22	B₂	0.9691
1178	8.491	46.52	A₁	0.9691
1162	8.605	202.2	B₂	0.9691
1162	8.609	0.4401	A₁	0.9691
1160	8.619	1.223	B₂	0.9691
1146	8.729	14.61	B₂	0.9691
1146	8.729	6.989	A₁	0.9691
1132	8.832	6.316	B₂	0.9691
1128	8.869	22.27	A₁	0.9691
1105	9.049	9.804	A₁	0.9691
1084	9.227	8.768	A₁	0.9691
1083	9.234	5.97	B₂	0.9794
1068	9.359	10.58	B₂	0.9794
1043	9.586	7.277	A₁	0.9794
1026	9.748	0.3385	A₁	0.9794
1023	9.777	1.766	B₂	0.9794
1014	9.863	2.448	B₂	0.9794
973.6	10.27	0.1577	B₁	0.9794
973.2	10.27	0	A₂	0.9794
969	10.32	0.0234	B₁	0.9794
968.3	10.33	0	A₂	0.9794
959.6	10.42	0.1363	B₁	0.9794
959.3	10.42	0	A₂	0.9794
931.4	10.74	0.4727	A₁	0.9794
927.2	10.79	54.15	B₁	0.9794
917.8	10.9	3.12	B₂	0.9794
910.6	10.98	0	A₁	0.9794
907.9	11.01	99.59	B₁	0.9794
906.6	11.03	14.42	B₂	0.9794
901.1	11.1	0	A₂	0.9794
895.4	11.17	21.15	B₁	0.9794
893.7	11.19	0	A₂	0.9794
889.9	11.24	0.5802	A₁	0.9794
866.3	11.54	20.67	B₁	0.9794
865.6	11.55	0	A₂	0.9794
857.5	11.66	2.592	A₁	0.9794
845.7	11.82	3.474	A₁	0.9794
843.9	11.85	0	A₂	0.9794
841.5	11.88	17.89	B₁	0.9794
833.2	12	0.3353	B₂	0.9794
823	12.15	0.2209	B₂	0.9794
808.5	12.37	27.42	B₁	0.9794
801.9	12.47	0	A₂	0.9794
796.3	12.56	0.4665	A₁	0.9794
790.2	12.66	0.6174	B₁	0.9794
788.9	12.68	0	A₂	0.9794
767.6	13.03	0.0127	B₂	0.9794
754.8	13.25	0	A₂	0.9794
754.7	13.25	1.121	B₁	0.9794
748	13.37	0.0071	B₂	0.9794
742.9	13.46	0.0001	B₁	0.9794
739.2	13.53	0	A₂	0.9794
731.8	13.66	0.6394	A₁	0.9794
725.7	13.78	0.2263	B₁	0.9794
721.3	13.86	0	A₂	0.9794
718.8	13.91	14.41	B₂	0.9794
704.3	14.2	0.1819	B₁	0.9794
698.7	14.31	0.0117	A₁	0.9794
695.8	14.37	2.049	B₁	0.9794
689.6	14.5	0.1505	A₁	0.9794
685	14.6	0	A₂	0.9794
675.9	14.8	0.174	B₂	0.9794
663.8	15.06	0.0033	B₂	0.9794
663.4	15.07	0.0738	A₁	0.9794
660.7	15.14	0	A₂	0.9794
653.8	15.29	5.711	B₁	0.9794
645.8	15.49	1.198	A₁	0.9794
624.1	16.02	0.0112	B₂	0.9794
620.7	16.11	6.704	B₁	0.9794
616.3	16.23	1.79	A₁	0.9794
608.3	16.44	0	A₂	0.9794
605.2	16.52	0.1706	B₂	0.9794
604.6	16.54	0	A₂	0.9794
600.7	16.65	1.669	B₁	0.9794
599.1	16.69	10.02	B₁	0.9794
580.3	17.23	0	A₂	0.9794
578.3	17.29	0.7509	B₂	0.9794
577.4	17.32	0.0731	A₁	0.9794
575.5	17.38	0.1888	B₁	0.9794
573.6	17.43	0.6784	B₁	0.9794
563.6	17.74	0	A₂	0.9794
558.7	17.9	0	A₂	0.9794
555.3	18.01	0.0641	B₁	0.9794
548.8	18.22	0.0951	B₂	0.9794
543.8	18.39	0	A₂	0.9794
539.2	18.55	0.486	A₁	0.9794
536.6	18.64	2.963	B₂	0.9794
524.5	19.07	0.0765	B₁	0.9794
523.5	19.1	0.3202	A₁	0.9794
523.4	19.11	0.0004	B₂	0.9794
501.4	19.94	0.3755	A₁	0.9794
492.1	20.32	1.972	B₂	0.9794
487.6	20.51	2.585	A₁	0.9794
485.1	20.61	0	A₂	0.9794
463.4	21.58	0.0004	B₁	0.9794
451.5	22.15	0.5959	B₂	0.9794
448.4	22.3	0.004	B₁	0.9794
439.3	22.76	0	A₂	0.9794
437.1	22.88	0.6126	B₂	0.9794
423.7	23.6	1.256	A₁	0.9794
411.8	24.28	0.2716	B₁	0.9794
396.6	25.22	2.22	B₁	0.9794
395.7	25.27	0	A₂	0.9794
388.5	25.74	0	A₂	0.9794
381.7	26.2	0.7865	B₁	0.9794
377.3	26.51	17.13	B₂	0.9794
374.9	26.68	0.0018	A₁	0.9794
356.9	28.02	1.866	A₁	0.9794
348.3	28.71	0	A₂	0.9794
337.5	29.63	2.807	B₁	0.9794
329.9	30.31	0.0721	B₂	0.9794
320.4	31.21	0.0082	A₁	0.9794
319.1	31.34	0	A₂	0.9794
317.5	31.49	1.727	B₁	0.9794
307.2	32.55	2.356	B₂	0.9794
295.6	33.83	0.0352	B₁	0.9794
294.6	33.95	0	A₂	0.9794
255.1	39.2	0	A₂	0.9794
254.5	39.3	0.2338	B₁	0.9794
236.9	42.2	4.454	B₂	0.9794
235.5	42.46	1.317	A₁	0.9794
216.8	46.13	0.5189	B₁	0.9794
211.5	47.28	0	A₂	0.9794
186.4	53.66	2.478	A₁	0.9794
179.3	55.78	0	A₂	0.9794
177.1	56.46	1.763	B₁	0.9794
169.4	59.02	0.4075	B₁	0.9794
150.7	66.34	0	A₂	0.9794
121.2	82.5	0.4464	B₁	0.9794
101.4	98.59	0	A₂	0.9794
82.95	120.6	0.6003	B₁	0.9794
72.64	137.7	0	A₂	0.9794
64.67	154.6	2.838	B₁	0.9794
34.56	289.4	0	A₂	0.9794
31.63	316.1	0.7598	B₁	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