NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3104	3.221	0.0011	A₁	0.9597
3104	3.222	199.5	B₂	0.9597
3103	3.222	224.5	B₁	0.9597
3103	3.223	0	A₂	0.9597
3097	3.229	0.2568	A₁	0.9597
3096	3.23	14.02	B₁	0.9597
3096	3.23	9.366	B₂	0.9597
3095	3.231	0	A₂	0.9597
3083	3.244	0.0933	A₁	0.9597
3082	3.245	2.373	B₂	0.9597
3081	3.245	16.49	B₁	0.9597
3080	3.247	0	A₂	0.9597
3070	3.257	0.0261	A₁	0.9597
3069	3.258	7.48	B₁	0.9597
3069	3.258	0.2458	B₂	0.9597
3068	3.259	0	A₂	0.9597
3057	3.271	0.0771	A₁	0.9597
3057	3.271	159.2	B₁	0.9597
3041	3.289	0	A₂	0.9597
3041	3.289	29	B₂	0.9597
3037	3.293	0.405	A₁	0.9597
3037	3.293	180.5	B₂	0.9597
1609	6.215	1.269	B₂	0.9691
1609	6.217	0	A₂	0.9691
1597	6.26	0.0369	A₁	0.9691
1595	6.27	47.14	B₁	0.9691
1589	6.292	0	A₂	0.9691
1585	6.308	0.8165	B₂	0.9691
1580	6.329	0.0629	A₁	0.9691
1575	6.349	380.8	B₁	0.9691
1569	6.374	0.487	A₁	0.9691
1558	6.42	376.5	B₂	0.9691
1544	6.477	0	A₂	0.9691
1541	6.488	0.0358	A₁	0.9691
1538	6.502	3.548	B₁	0.9691
1536	6.509	873	B₂	0.9691
1529	6.541	0	A₂	0.9691
1525	6.559	213.9	B₁	0.9691
1506	6.638	0.001	A₁	0.9691
1506	6.64	0.6171	B₂	0.9691
1505	6.644	0	A₂	0.9691
1485	6.732	0.5825	B₂	0.9691
1477	6.77	152.2	B₁	0.9691
1473	6.79	114.4	B₁	0.9691
1472	6.795	0	A₂	0.9691
1459	6.855	0.0097	A₁	0.9691
1441	6.939	37.65	B₂	0.9691
1440	6.947	0	A₂	0.9691
1437	6.961	5.259	B₁	0.9691
1435	6.967	0.0093	A₁	0.9691
1417	7.059	0	A₂	0.9691
1410	7.091	0.0033	A₁	0.9691
1400	7.145	0.1362	B₂	0.9691
1384	7.224	0.0098	A₁	0.9691
1377	7.261	53.36	B₁	0.9691
1376	7.267	33.65	B₂	0.9691
1375	7.271	3.579	B₁	0.9691
1372	7.289	0	A₂	0.9691
1360	7.353	0	A₂	0.9691
1358	7.364	3.967	B₁	0.9691
1352	7.394	0.0683	A₁	0.9691
1349	7.41	2.453	B₂	0.9691
1340	7.46	207.2	B₁	0.9691
1332	7.507	0.0574	A₁	0.9691
1328	7.53	68.87	B₂	0.9691
1323	7.56	5.958	B₁	0.9691
1322	7.562	0	A₂	0.9691
1318	7.589	0.0006	A₁	0.9691
1317	7.594	0	A₂	0.9691
1310	7.634	332.7	B₁	0.9691
1298	7.703	3.468	B₂	0.9691
1286	7.779	1284	B₁	0.9691
1279	7.816	0.1653	A₁	0.9691
1272	7.864	329.6	B₂	0.9691
1269	7.881	0.0015	A₁	0.9691
1260	7.936	0	A₂	0.9691
1241	8.056	0	A₂	0.9691
1240	8.066	87.74	B₁	0.9691
1235	8.097	596.3	B₂	0.9691
1230	8.127	0.0106	A₁	0.9691
1229	8.135	44.9	B₁	0.9691
1226	8.155	0.0044	A₁	0.9691
1219	8.205	0	A₂	0.9691
1213	8.246	445.4	B₁	0.9691
1204	8.309	0	A₂	0.9691
1192	8.387	80.72	B₂	0.9691
1168	8.562	0	A₂	0.9691
1168	8.565	25.72	B₁	0.9691
1165	8.584	0.0001	A₁	0.9691
1157	8.646	11.37	B₁	0.9691
1153	8.674	65	B₂	0.9691
1147	8.716	0	A₂	0.9691
1146	8.728	0.012	A₁	0.9691
1128	8.866	2.046	B₂	0.9691
1112	8.991	18.37	B₁	0.9691
1104	9.058	0.0603	A₁	0.9691
1095	9.131	92.58	B₂	0.9691
1083	9.23	0.1305	B₁	0.9794
1080	9.258	0	A₂	0.9691
1072	9.331	0.002	A₁	0.9794
1061	9.423	99.8	B₂	0.9794
1057	9.465	0	A₂	0.9794
1056	9.466	0.0102	A₁	0.9794
1048	9.542	141.3	B₁	0.9794
997.5	10.03	11.53	B₂	0.9794
993	10.07	0.0473	A₁	0.9794
985.2	10.15	2.745	B₂	0.9794
951	10.52	0.087	B₁	0.9794
932.5	10.72	0.0041	B₂	0.9794
932.4	10.73	0	A₂	0.9794
931.9	10.73	0	A₂	0.9794
914.1	10.94	0.0156	A₁	0.9794
912.7	10.96	0.52	B₂	0.9794
903.5	11.07	0.0417	B₁	0.9794
900.5	11.1	0.6994	A₁	0.9794
882.8	11.33	0.0225	A₁	0.9794
879.7	11.37	0	A₂	0.9794
873.6	11.45	1.411	B₂	0.9794
868.7	11.51	0.0078	B₁	0.9794
862.1	11.6	3.995	A₁	0.9794
858.4	11.65	37.23	B₁	0.9794
854.2	11.71	0.0919	A₁	0.9794
844	11.85	53.66	B₂	0.9794
832.9	12.01	0	A₂	0.9794
830	12.05	0	A₂	0.9794
830	12.05	0.2433	B₂	0.9794
790.8	12.65	0	A₂	0.9794
787.8	12.69	0	A₂	0.9794
786.4	12.72	0.0605	B₁	0.9794
783.4	12.76	1.13	B₂	0.9794
780.5	12.81	0.0017	B₂	0.9794
778.7	12.84	0	A₂	0.9794
774.3	12.92	12.34	A₁	0.9794
773.5	12.93	21.61	B₂	0.9794
768	13.02	0.5231	B₁	0.9794
760.2	13.15	110.4	A₁	0.9794
754.7	13.25	0	A₂	0.9794
749.6	13.34	1.49	A₁	0.9794
743.8	13.45	0.0008	B₁	0.9794
743.6	13.45	94.57	A₁	0.9794
735.1	13.6	0	A₂	0.9794
732.8	13.65	0.0522	B₂	0.9794
723.4	13.82	2.808	B₁	0.9794
717.1	13.94	0.0407	B₁	0.9794
712.5	14.03	0.4771	B₂	0.9794
712.4	14.04	14.1	A₁	0.9794
707.2	14.14	10.23	B₂	0.9794
703.7	14.21	9.659	A₁	0.9794
700.1	14.28	0	A₂	0.9794
697.3	14.34	10.94	B₂	0.9794
673.9	14.84	0.0063	A₁	0.9794
664.2	15.06	0	A₂	0.9794
649.9	15.39	25.44	B₂	0.9794
644.9	15.51	3.976	B₁	0.9794
644	15.53	1.164	A₁	0.9794
631.3	15.84	10.76	B₂	0.9794
628.1	15.92	0	A₂	0.9794
626.5	15.96	0.8228	B₂	0.9794
624.3	16.02	0	A₂	0.9794
622.2	16.07	0.2689	B₁	0.9794
613	16.31	0.0023	A₁	0.9794
604.9	16.53	0.582	B₂	0.9794
604.7	16.54	0	A₂	0.9794
597.8	16.73	5.758	B₁	0.9794
594	16.83	6.5	B₁	0.9794
589.9	16.95	0.2016	B₂	0.9794
584.6	17.11	0.1348	A₁	0.9794
577.4	17.32	0	A₂	0.9794
566.1	17.67	0	A₂	0.9794
562.4	17.78	6.478	B₂	0.9794
554.9	18.02	0.0259	A₁	0.9794
549.7	18.19	4.962	B₁	0.9794
540.8	18.49	0.0004	B₂	0.9794
540.5	18.5	0	A₂	0.9794
530.7	18.84	0.2694	A₁	0.9794
515.1	19.41	0	A₂	0.9794
511.4	19.56	2.265	B₁	0.9794
498.1	20.08	0.0362	B₂	0.9794
494.5	20.22	0.0085	B₁	0.9794
489.4	20.43	2.335	B₂	0.9794
474.6	21.07	0	A₂	0.9794
473.4	21.12	1.891	A₁	0.9794
462.6	21.62	0	A₂	0.9794
460.1	21.73	2.575	A₁	0.9794
454.8	21.99	0.3203	A₁	0.9794
447.9	22.33	0.2021	B₁	0.9794
440.3	22.71	19.43	B₁	0.9794
428.2	23.35	0.0086	A₁	0.9794
409.4	24.43	8.911	B₂	0.9794
388.5	25.74	0.2468	B₂	0.9794
382.8	26.12	0.0575	B₁	0.9794
358.1	27.93	0.0651	B₂	0.9794
350.2	28.56	0	A₂	0.9794
343.3	29.13	1.912	A₁	0.9794
323.2	30.94	3.067	B₁	0.9794
314.7	31.78	0.0034	A₁	0.9794
302.1	33.11	0.1857	B₁	0.9794
299.1	33.43	0	A₂	0.9794
298.6	33.49	0.0371	B₂	0.9794
292.9	34.14	0.0387	B₂	0.9794
279.1	35.82	0.0681	A₁	0.9794
273.6	36.54	21.41	B₁	0.9794
271.9	36.77	0	A₂	0.9794
263.2	37.99	0	A₂	0.9794
257.4	38.85	1.341	A₁	0.9794
208.6	47.94	0	A₁	0.9794
202.1	49.48	0.0001	B₁	0.9794
198.4	50.39	0	A₂	0.9794
162.8	61.42	0.0874	B₂	0.9794
142.1	70.4	0.2941	B₂	0.9794
141.6	70.62	0.4579	A₁	0.9794
131.8	75.87	0.0027	B₁	0.9794
118.9	84.11	0	A₂	0.9794
101.4	98.64	0.1002	B₁	0.9794
78.85	126.8	0.6065	A₁	0.9794
73.23	136.5	0	A₂	0.9794
71.6	139.7	0.0124	B₂	0.9794
30.65	326.2	0.0086	B₂	0.9794
27.69	361.2	0.006	A₁	0.9794
25.39	393.9	0.011	B₁	0.9794
22.64	441.7	0	A₂	0.9794
8.643	1157	0.0219	A₁	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