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	hartrees
Energy at 0K	-345.142163
Energy at 298.15K	-345.150689
HF Energy	-343.851034
Nuclear repulsion energy	297.885372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3046	4.36
2	A	3157	2998	2.60
3	A	3118	2960	1.83
4	A	3076	2921	0.19
5	A	1773	1683	13.08
6	A	1491	1415	20.44
7	A	1487	1412	0.30
8	A	1472	1398	10.43
9	A	1394	1323	8.09
10	A	1285	1220	20.00
11	A	1146	1088	1.00
12	A	1078	1024	0.20
13	A	950	902	1.17
14	A	806	765	0.24
15	A	628	596	1.55
16	A	489	465	6.11
17	A	319	303	0.76
18	A	175	166	0.01
19	A	144	136	0.73
20	A	62	59	6.86
21	B	3208	3046	4.31
22	B	3197	3035	3.23
23	B	3157	2998	0.15
24	B	3076	2920	2.17
25	B	1750	1662	220.79
26	B	1489	1414	1.62
27	B	1480	1405	26.94
28	B	1392	1322	90.34
29	B	1254	1190	145.40
30	B	1205	1144	88.77
31	B	1066	1012	2.55
32	B	1001	951	0.81
33	B	911	865	14.96
34	B	819	778	8.41
35	B	546	519	24.16
36	B	496	471	1.58
37	B	411	391	1.79
38	B	175	166	0.12
39	B	66	63	11.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.026
C2	0.000	1.215	0.107
C3	0.000	-1.215	0.107
C4	-1.354	1.716	-0.310
C5	1.354	-1.716	-0.310
O6	1.045	1.697	-0.290
O7	-1.045	-1.697	-0.290
H8	-0.899	-0.029	1.637
H9	0.899	0.029	1.637
H10	-1.256	2.456	-1.096
H11	-1.968	0.877	-0.638
H12	-1.851	2.158	0.554
H13	1.256	-2.456	-1.096
H14	1.968	-0.877	-0.638
H15	1.851	-2.158	0.554

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5239	1.5239	2.5615	2.5615	2.3888	2.3888	1.0869	1.0869	3.4811	2.7224	2.8819	3.4811	2.7224	2.8819
C2	1.5239		2.4309	1.5024	3.2554	1.2173	3.1200	2.1671	2.1345	2.1369	2.1312	2.1247	4.0630	2.9672	3.8736
C3	1.5239	2.4309		3.2554	1.5024	3.1200	1.2173	2.1345	2.1671	4.0630	2.9672	3.8736	2.1369	2.1312	2.1247
C4	2.5615	1.5024	3.2554		4.3709	2.3989	3.4270	2.6533	3.4219	1.0850	1.0900	1.0906	4.9835	4.2262	5.1011
C5	2.5615	3.2554	1.5024	4.3709		3.4270	2.3989	3.4219	2.6533	4.9835	4.2262	5.1011	1.0850	1.0900	1.0906
O6	2.3888	1.2173	3.1200	2.3989	3.4270		3.9865	3.2360	2.5534	2.5535	3.1416	3.0514	4.2366	2.7567	4.0282
O7	2.3888	3.1200	1.2173	3.4270	2.3989	3.9865		2.5534	3.2360	4.2366	2.7567	4.0282	2.5535	3.1416	3.0514
H8	1.0869	2.1671	2.1345	2.6533	3.4219	3.2360	2.5534		1.7984	3.7116	2.6720	2.6193	4.2436	3.7566	3.6423
H9	1.0869	2.1345	2.1671	3.4219	2.6533	2.5534	3.2360	1.7984		4.2436	3.7566	3.6423	3.7116	2.6720	2.6193
H10	3.4811	2.1369	4.0630	1.0850	4.9835	2.5535	4.2366	3.7116	4.2436		1.7920	1.7799	5.5177	4.6595	5.8025
H11	2.7224	2.1312	2.9672	1.0900	4.2262	3.1416	2.7567	2.6720	3.7566	1.7920		1.7541	4.6595	4.3082	5.0213
H12	2.8819	2.1247	3.8736	1.0906	5.1011	3.0514	4.0282	2.6193	3.6423	1.7799	1.7541		5.8025	5.0213	5.6860
H13	3.4811	4.0630	2.1369	4.9835	1.0850	4.2366	2.5535	4.2436	3.7116	5.5177	4.6595	5.8025		1.7920	1.7799
H14	2.7224	2.9672	2.1312	4.2262	1.0900	2.7567	3.1416	3.7566	2.6720	4.6595	4.3082	5.0213	1.7920		1.7541
H15	2.8819	3.8736	2.1247	5.1011	1.0906	4.0282	3.0514	3.6423	2.6193	5.8025	5.0213	5.6860	1.7799	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.651	C1	C2	O6	120.845
C1	C3	C5	115.651	C1	C3	O7	120.845
C2	C1	C3	105.802	C2	C1	H8	111.104
C2	C1	H9	108.525	C2	C4	H10	110.315
C2	C4	H11	109.565	C2	C4	H12	109.021
C3	C1	H8	108.525	C3	C1	H9	111.104
C3	C5	H13	110.315	C3	C5	H14	109.565
C3	C5	H15	109.021	C4	C2	O6	123.443
C5	C3	O7	123.443	H8	C1	H9	111.636
H10	C4	H11	110.958	H10	C4	H12	109.798
H11	C4	H12	107.111	H13	C5	H14	110.958
H13	C5	H15	109.798	H14	C5	H15	107.111

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)