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	hartrees
Energy at 0K	-342.500338
Energy at 298.15K	-342.508981
HF Energy	-341.793552
Nuclear repulsion energy	294.487674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3039	7.62
2	A	3154	3001	4.26
3	A	3123	2971	1.61
4	A	3086	2936	0.00
5	A	1669	1588	1.99
6	A	1577	1500	17.64
7	A	1571	1495	1.44
8	A	1540	1465	16.41
9	A	1466	1394	6.17
10	A	1286	1223	28.80
11	A	1170	1113	6.29
12	A	1139	1084	1.93
13	A	960	913	3.66
14	A	781	743	0.06
15	A	635	604	1.37
16	A	473	450	5.25
17	A	337	321	0.70
18	A	217	206	0.17
19	A	154	147	0.32
20	A	72	68	5.39
21	B	3200	3044	3.21
22	B	3194	3038	6.36
23	B	3154	3001	0.60
24	B	3086	2935	3.40
25	B	1652	1572	53.53
26	B	1577	1500	3.26
27	B	1564	1488	48.06
28	B	1466	1395	87.89
29	B	1299	1235	43.12
30	B	1193	1135	182.52
31	B	1082	1029	19.71
32	B	1072	1020	1.73
33	B	897	853	30.55
34	B	768	731	8.28
35	B	540	514	16.71
36	B	508	483	6.35
37	B	422	402	0.32
38	B	214	204	0.90
39	B	48	46	10.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.064
C2	0.000	1.224	0.122
C3	0.000	-1.224	0.122
C4	-1.395	1.627	-0.343
C5	1.395	-1.627	-0.343
O6	1.062	1.752	-0.276
O7	-1.062	-1.752	-0.276
H8	-0.905	-0.011	1.676
H9	0.905	0.011	1.676
H10	-1.320	2.336	-1.170
H11	-1.939	0.726	-0.651
H12	-1.942	2.088	0.488
H13	1.320	-2.336	-1.170
H14	1.939	-0.726	-0.651
H15	1.942	-2.088	0.488

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5445	1.5445	2.5637	2.5637	2.4484	2.4484	1.0929	1.0929	3.4915	2.6883	2.9089	3.4915	2.6883	2.9089
C2	1.5445		2.4480	1.5247	3.2079	1.2514	3.1852	2.1820	2.1696	2.1560	2.1455	2.1568	4.0108	2.8565	3.8567
C3	1.5445	2.4480		3.2079	1.5247	3.1852	1.2514	2.1696	2.1820	4.0108	2.8565	3.8567	2.1560	2.1455	2.1568
C4	2.5637	1.5247	3.2079		4.2865	2.4615	3.3964	2.6459	3.4612	1.0923	1.0962	1.0966	4.8746	4.0922	5.0624
C5	2.5637	3.2079	1.5247	4.2865		3.3964	2.4615	3.4612	2.6459	4.8746	4.0922	5.0624	1.0923	1.0962	1.0966
O6	2.4484	1.2514	3.1852	2.4615	3.3964		4.0983	3.2851	2.6209	2.6105	3.1935	3.1180	4.1930	2.6556	4.0132
O7	2.4484	3.1852	1.2514	3.3964	2.4615	4.0983		2.6209	3.2851	4.1930	2.6556	4.0132	2.6105	3.1935	3.1180
H8	1.0929	2.1820	2.1696	2.6459	3.4612	3.2851	2.6209		1.8103	3.7128	2.6513	2.6252	4.2965	3.7438	3.7190
H9	1.0929	2.1696	2.1820	3.4612	2.6459	2.6209	3.2851	1.8103		4.2965	3.7438	3.7190	3.7128	2.6513	2.6252
H10	3.4915	2.1560	4.0108	1.0923	4.8746	2.6105	4.1930	3.7128	4.2965		1.8011	1.7888	5.3663	4.5016	5.7412
H11	2.6883	2.1455	2.8565	1.0962	4.0922	3.1935	2.6556	2.6513	3.7438	1.8011		1.7756	4.5016	4.1403	4.9271
H12	2.9089	2.1568	3.8567	1.0966	5.0624	3.1180	4.0132	2.6252	3.7190	1.7888	1.7756		5.7412	4.9271	5.7028
H13	3.4915	4.0108	2.1560	4.8746	1.0923	4.1930	2.6105	4.2965	3.7128	5.3663	4.5016	5.7412		1.8011	1.7888
H14	2.6883	2.8565	2.1455	4.0922	1.0962	2.6556	3.1935	3.7438	2.6513	4.5016	4.1403	4.9271	1.8011		1.7756
H15	2.9089	3.8567	2.1568	5.0624	1.0966	4.0132	3.1180	3.7190	2.6252	5.7412	4.9271	5.7028	1.7888	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.291	C1	C2	O6	121.906
C1	C3	C5	113.291	C1	C3	O7	121.906
C2	C1	C3	104.837	C2	C1	H8	110.473
C2	C1	H9	109.501	C2	C4	H10	109.841
C2	C4	H11	108.793	C2	C4	H12	109.649
C3	C1	H8	109.501	C3	C1	H9	110.473
C3	C5	H13	109.841	C3	C5	H14	108.793
C3	C5	H15	109.649	C4	C2	O6	124.624
C5	C3	O7	124.624	H8	C1	H9	111.829
H10	C4	H11	110.767	H10	C4	H12	109.620
H11	C4	H12	108.140	H13	C5	H14	110.767
H13	C5	H15	109.620	H14	C5	H15	108.140

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)