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	hartrees
Energy at 0K	-344.782375
Energy at 298.15K	-344.790931
HF Energy	-343.736473
Nuclear repulsion energy	296.955062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3059	5.61
2	A	3218	3013	4.08
3	A	3160	2959	2.13
4	A	3129	2930	0.13
5	A	1791	1678	10.64
6	A	1532	1435	19.39
7	A	1531	1433	0.11
8	A	1515	1419	8.33
9	A	1437	1346	8.00
10	A	1310	1227	24.93
11	A	1171	1097	1.13
12	A	1100	1030	0.17
13	A	973	911	1.00
14	A	815	764	0.25
15	A	630	590	1.29
16	A	491	460	7.02
17	A	324	304	0.71
18	A	176	165	0.08
19	A	149	140	0.77
20	A	62	58	6.68
21	B	3266	3058	5.02
22	B	3242	3036	4.10
23	B	3218	3013	0.87
24	B	3129	2930	2.67
25	B	1771	1658	174.35
26	B	1532	1435	0.72
27	B	1525	1429	24.01
28	B	1438	1346	82.02
29	B	1288	1206	141.71
30	B	1229	1151	92.16
31	B	1086	1017	3.00
32	B	1026	961	0.70
33	B	927	868	11.50
34	B	828	776	6.68
35	B	549	514	24.73
36	B	498	467	1.45
37	B	418	391	1.13
38	B	176	164	0.24
39	B	67	62	11.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.031
C2	0.000	1.218	0.111
C3	0.000	-1.218	0.111
C4	-1.355	1.720	-0.313
C5	1.355	-1.720	-0.313
O6	1.055	1.698	-0.290
O7	-1.055	-1.698	-0.290
H8	-0.897	-0.029	1.647
H9	0.897	0.029	1.647
H10	-1.246	2.466	-1.095
H11	-1.959	0.881	-0.660
H12	-1.866	2.158	0.545
H13	1.246	-2.466	-1.095
H14	1.959	-0.881	-0.660
H15	1.866	-2.158	0.545

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5261	1.5261	2.5695	2.5695	2.3966	2.3966	1.0885	1.0885	3.4862	2.7341	2.8936	3.4862	2.7341	2.8936
C2	1.5261		2.4353	1.5061	3.2629	1.2269	3.1269	2.1720	2.1388	2.1367	2.1323	2.1339	4.0713	2.9732	3.8810
C3	1.5261	2.4353		3.2629	1.5061	3.1269	1.2269	2.1388	2.1720	4.0713	2.9732	3.8810	2.1367	2.1323	2.1339
C4	2.5695	1.5061	3.2629		4.3792	2.4102	3.4317	2.6667	3.4312	1.0859	1.0902	1.0908	4.9896	4.2276	5.1134
C5	2.5695	3.2629	1.5061	4.3792		3.4317	2.4102	3.4312	2.6667	4.9896	4.2276	5.1134	1.0859	1.0902	1.0908
O6	2.3966	1.2269	3.1269	2.4102	3.4317		3.9989	3.2478	2.5615	2.5556	3.1450	3.0726	4.2455	2.7587	4.0278
O7	2.3966	3.1269	1.2269	3.4317	2.4102	3.9989		2.5615	3.2478	4.2455	2.7587	4.0278	2.5556	3.1450	3.0726
H8	1.0885	2.1720	2.1388	2.6667	3.4312	3.2478	2.5615		1.7958	3.7235	2.6975	2.6332	4.2482	3.7692	3.6577
H9	1.0885	2.1388	2.1720	3.4312	2.6667	2.5615	3.2478	1.7958		4.2482	3.7692	3.6577	3.7235	2.6975	2.6332
H10	3.4862	2.1367	4.0713	1.0859	4.9896	2.5556	4.2455	3.7235	4.2482		1.7913	1.7806	5.5252	4.6548	5.8094
H11	2.7341	2.1323	2.9732	1.0902	4.2276	3.1450	2.7587	2.6975	3.7692	1.7913		1.7575	4.6548	4.2972	5.0320
H12	2.8936	2.1339	3.8810	1.0908	5.1134	3.0726	4.0278	2.6332	3.6577	1.7806	1.7575		5.8094	5.0320	5.7050
H13	3.4862	4.0713	2.1367	4.9896	1.0859	4.2455	2.5556	4.2482	3.7235	5.5252	4.6548	5.8094		1.7913	1.7806
H14	2.7341	2.9732	2.1323	4.2276	1.0902	2.7587	3.1450	3.7692	2.6975	4.6548	4.2972	5.0320	1.7913		1.7575
H15	2.8936	3.8810	2.1339	5.1134	1.0908	4.0278	3.0726	3.6577	2.6332	5.8094	5.0320	5.7050	1.7806	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.856	C1	C2	O6	120.653
C1	C3	C5	115.856	C1	C3	O7	120.653
C2	C1	C3	105.860	C2	C1	H8	111.242
C2	C1	H9	108.619	C2	C4	H10	109.980
C2	C4	H11	109.379	C2	C4	H12	109.472
C3	C1	H8	108.619	C3	C1	H9	111.242
C3	C5	H13	109.980	C3	C5	H14	109.379
C3	C5	H15	109.472	C4	C2	O6	123.409
C5	C3	O7	123.409	H8	C1	H9	111.146
H10	C4	H11	110.806	H10	C4	H12	109.778
H11	C4	H12	107.379	H13	C5	H14	110.806
H13	C5	H15	109.778	H14	C5	H15	107.379

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/6-31G**

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**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)