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	hartrees
Energy at 0K	-344.978609
Energy at 298.15K	-344.987191
HF Energy	-343.761469
Nuclear repulsion energy	298.165521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3057	3.02
2	A	3190	3013	1.21
3	A	3137	2963	0.91
4	A	3103	2931	0.11
5	A	1794	1695	12.48
6	A	1500	1416	18.25
7	A	1497	1414	0.52
8	A	1479	1396	10.25
9	A	1403	1325	8.96
10	A	1286	1215	23.45
11	A	1148	1084	1.27
12	A	1083	1023	0.59
13	A	950	898	0.70
14	A	809	764	0.21
15	A	628	593	1.15
16	A	488	461	6.51
17	A	319	301	0.83
18	A	189	179	0.06
19	A	149	140	0.52
20	A	66	62	6.22
21	B	3237	3057	2.58
22	B	3221	3042	2.07
23	B	3190	3013	0.09
24	B	3103	2930	1.24
25	B	1773	1675	196.34
26	B	1499	1415	0.96
27	B	1492	1409	24.48
28	B	1402	1325	90.86
29	B	1253	1183	152.24
30	B	1204	1137	84.43
31	B	1071	1012	1.65
32	B	1005	949	0.75
33	B	912	861	12.54
34	B	819	773	7.52
35	B	544	513	23.19
36	B	499	471	1.99
37	B	412	389	1.44
38	B	189	179	0.23
39	B	76	71	11.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.043
C2	0.000	1.209	0.110
C3	0.000	-1.209	0.110
C4	-1.363	1.691	-0.314
C5	1.363	-1.691	-0.314
O6	1.042	1.687	-0.295
O7	-1.042	-1.687	-0.295
H8	-0.902	-0.029	1.655
H9	0.902	0.029	1.655
H10	-1.274	2.423	-1.113
H11	-1.965	0.836	-0.633
H12	-1.871	2.139	0.544
H13	1.274	-2.423	-1.113
H14	1.965	-0.836	-0.633
H15	1.871	-2.139	0.544

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5272	1.5272	2.5608	2.5608	2.3922	2.3922	1.0897	1.0897	3.4848	2.7143	2.8853	3.4848	2.7143	2.8853
C2	1.5272		2.4183	1.5066	3.2321	1.2158	3.1045	2.1750	2.1426	2.1432	2.1333	2.1336	4.0389	2.9316	3.8599
C3	1.5272	2.4183		3.2321	1.5066	3.1045	1.2158	2.1426	2.1750	4.0389	2.9316	3.8599	2.1432	2.1333	2.1336
C4	2.5608	1.5066	3.2321		4.3433	2.4049	3.3929	2.6541	3.4299	1.0879	1.0926	1.0929	4.9512	4.1903	5.0852
C5	2.5608	3.2321	1.5066	4.3433		3.3929	2.4049	3.4299	2.6541	4.9512	4.1903	5.0852	1.0879	1.0926	1.0929
O6	2.3922	1.2158	3.1045	2.4049	3.3929		3.9656	3.2439	2.5633	2.5638	3.1427	3.0643	4.1972	2.7076	4.0039
O7	2.3922	3.1045	1.2158	3.3929	2.4049	3.9656		2.5633	3.2439	4.1972	2.7076	4.0039	2.5638	3.1427	3.0643
H8	1.0897	2.1750	2.1426	2.6541	3.4299	3.2439	2.5633		1.8041	3.7164	2.6665	2.6218	4.2574	3.7548	3.6568
H9	1.0897	2.1426	2.1750	3.4299	2.6541	2.5633	3.2439	1.8041		4.2574	3.7548	3.6568	3.7164	2.6665	2.6218
H10	3.4848	2.1432	4.0389	1.0879	4.9512	2.5638	4.1972	3.7164	4.2574		1.7963	1.7839	5.4750	4.6195	5.7834
H11	2.7143	2.1333	2.9316	1.0926	4.1903	3.1427	2.7076	2.6665	3.7548	1.7963		1.7583	4.6195	4.2700	4.9944
H12	2.8853	2.1336	3.8599	1.0929	5.0852	3.0643	4.0039	2.6218	3.6568	1.7839	1.7583		5.7834	4.9944	5.6834
H13	3.4848	4.0389	2.1432	4.9512	1.0879	4.1972	2.5638	4.2574	3.7164	5.4750	4.6195	5.7834		1.7963	1.7839
H14	2.7143	2.9316	2.1333	4.1903	1.0926	2.7076	3.1427	3.7548	2.6665	4.6195	4.2700	4.9944	1.7963		1.7583
H15	2.8853	3.8599	2.1336	5.0852	1.0929	4.0039	3.0643	3.6568	2.6218	5.7834	4.9944	5.6834	1.7839	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.147	C1	C2	O6	120.997
C1	C3	C5	115.147	C1	C3	O7	120.997
C2	C1	C3	104.699	C2	C1	H8	111.329
C2	C1	H9	108.765	C2	C4	H10	110.353
C2	C4	H11	109.289	C2	C4	H12	109.293
C3	C1	H8	108.765	C3	C1	H9	111.329
C3	C5	H13	110.353	C3	C5	H14	109.289
C3	C5	H15	109.293	C4	C2	O6	123.764
C5	C3	O7	123.764	H8	C1	H9	111.744
H10	C4	H11	110.934	H10	C4	H12	109.771
H11	C4	H12	107.132	H13	C5	H14	110.934
H13	C5	H15	109.771	H14	C5	H15	107.132

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)