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	hartrees
Energy at 0K	-344.863989
Energy at 298.15K	-344.872537
HF Energy	-343.800206
Nuclear repulsion energy	296.928340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3048	6.07
2	A	3163	3006	4.77
3	A	3116	2962	2.69
4	A	3080	2927	0.09
5	A	1782	1694	11.73
6	A	1516	1441	7.07
7	A	1508	1433	25.55
8	A	1500	1425	8.06
9	A	1424	1353	9.90
10	A	1304	1239	22.39
11	A	1169	1111	2.36
12	A	1094	1040	0.26
13	A	963	916	1.21
14	A	809	769	0.19
15	A	628	596	2.12
16	A	495	471	5.98
17	A	325	309	0.79
18	A	168	160	0.02
19	A	149	142	0.69
20	A	62	59	6.62
21	B	3208	3048	6.11
22	B	3196	3037	4.65
23	B	3163	3005	0.88
24	B	3080	2927	3.45
25	B	1761	1673	204.38
26	B	1508	1433	1.82
27	B	1505	1430	32.35
28	B	1423	1353	106.47
29	B	1277	1214	143.91
30	B	1217	1157	100.46
31	B	1080	1027	3.31
32	B	1018	967	0.77
33	B	919	874	13.67
34	B	823	782	7.07
35	B	556	528	24.99
36	B	500	475	1.02
37	B	418	398	1.25
38	B	169	160	0.16
39	B	73	69	10.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.031
C2	0.000	1.220	0.109
C3	0.000	-1.220	0.109
C4	-1.359	1.716	-0.322
C5	1.359	-1.716	-0.322
O6	1.046	1.708	-0.278
O7	-1.046	-1.708	-0.278
H8	-0.900	-0.033	1.648
H9	0.900	0.033	1.648
H10	-1.249	2.465	-1.105
H11	-1.968	0.878	-0.671
H12	-1.875	2.156	0.537
H13	1.249	-2.465	-1.105
H14	1.968	-0.878	-0.671
H15	1.875	-2.156	0.537

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5292	1.5292	2.5731	2.5731	2.3933	2.3933	1.0918	1.0918	3.4933	2.7466	2.8998	3.4933	2.7466	2.8998
C2	1.5292		2.4399	1.5091	3.2634	1.2179	3.1336	2.1792	2.1419	2.1416	2.1448	2.1391	4.0764	2.9806	3.8853
C3	1.5292	2.4399		3.2634	1.5091	3.1336	1.2179	2.1419	2.1792	4.0764	2.9806	3.8853	2.1416	2.1448	2.1391
C4	2.5731	1.5091	3.2634		4.3769	2.4053	3.4385	2.6739	3.4373	1.0896	1.0935	1.0946	4.9896	4.2327	5.1170
C5	2.5731	3.2634	1.5091	4.3769		3.4385	2.4053	3.4373	2.6739	4.9896	4.2327	5.1170	1.0896	1.0935	1.0946
O6	2.3933	1.2179	3.1336	2.4053	3.4385		4.0065	3.2453	2.5570	2.5548	3.1514	3.0661	4.2596	2.7735	4.0351
O7	2.3933	3.1336	1.2179	3.4385	2.4053	4.0065		2.5570	3.2453	4.2596	2.7735	4.0351	2.5548	3.1514	3.0661
H8	1.0918	2.1792	2.1419	2.6739	3.4373	3.2453	2.5570		1.8016	3.7343	2.7113	2.6414	4.2564	3.7844	3.6668
H9	1.0918	2.1419	2.1792	3.4373	2.6739	2.5570	3.2453	1.8016		4.2564	3.7844	3.6668	3.7343	2.7113	2.6414
H10	3.4933	2.1416	4.0764	1.0896	4.9896	2.5548	4.2596	3.7343	4.2564		1.7958	1.7842	5.5277	4.6602	5.8150
H11	2.7466	2.1448	2.9806	1.0935	4.2327	3.1514	2.7735	2.7113	3.7844	1.7958		1.7610	4.6602	4.3101	5.0433
H12	2.8998	2.1391	3.8853	1.0946	5.1170	3.0661	4.0351	2.6414	3.6668	1.7842	1.7610		5.8150	5.0433	5.7147
H13	3.4933	4.0764	2.1416	4.9896	1.0896	4.2596	2.5548	4.2564	3.7343	5.5277	4.6602	5.8150		1.7958	1.7842
H14	2.7466	2.9806	2.1448	4.2327	1.0935	2.7735	3.1514	3.7844	2.7113	4.6602	4.3101	5.0433	1.7958		1.7610
H15	2.8998	3.8853	2.1391	5.1170	1.0946	4.0351	3.0661	3.6668	2.6414	5.8150	5.0433	5.7147	1.7842	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.745	C1	C2	O6	120.772
C1	C3	C5	115.745	C1	C3	O7	120.772
C2	C1	C3	105.833	C2	C1	H8	111.400
C2	C1	H9	108.453	C2	C4	H10	109.950
C2	C4	H11	109.966	C2	C4	H12	109.453
C3	C1	H8	108.453	C3	C1	H9	111.400
C3	C5	H13	109.950	C3	C5	H14	109.966
C3	C5	H15	109.453	C4	C2	O6	123.424
C5	C3	O7	123.424	H8	C1	H9	111.191
H10	C4	H11	110.691	H10	C4	H12	109.547
H11	C4	H12	107.185	H13	C5	H14	110.691
H13	C5	H15	109.547	H14	C5	H15	107.185

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)