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	hartrees
Energy at 0K	-345.247065
Energy at 298.15K	-345.255667
HF Energy	-343.851609
Nuclear repulsion energy	299.312748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3049	4.13
2	A	3160	3000	2.22
3	A	3130	2972	1.65
4	A	3093	2936	0.28
5	A	1785	1695	14.51
6	A	1501	1425	20.35
7	A	1497	1422	0.20
8	A	1482	1407	12.22
9	A	1402	1331	8.03
10	A	1293	1228	19.28
11	A	1150	1092	0.82
12	A	1081	1026	0.25
13	A	956	908	0.95
14	A	815	773	0.25
15	A	634	602	1.49
16	A	494	469	6.03
17	A	322	306	0.81
18	A	182	173	0.02
19	A	146	139	0.72
20	A	64	60	6.84
21	B	3212	3049	4.32
22	B	3195	3033	2.86
23	B	3160	3000	0.08
24	B	3092	2936	1.87
25	B	1761	1672	221.15
26	B	1500	1424	1.97
27	B	1489	1414	27.59
28	B	1400	1329	98.24
29	B	1257	1193	168.74
30	B	1210	1149	66.39
31	B	1070	1016	2.37
32	B	1002	951	0.70
33	B	915	869	13.16
34	B	828	786	8.17
35	B	551	523	23.77
36	B	502	477	1.88
37	B	417	395	1.84
38	B	183	174	0.12
39	B	70	67	11.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.024
C2	0.000	1.206	0.105
C3	0.000	-1.206	0.105
C4	-1.348	1.713	-0.294
C5	1.348	-1.713	-0.294
O6	1.041	1.675	-0.306
O7	-1.041	-1.675	-0.306
H8	-0.896	-0.029	1.633
H9	0.896	0.029	1.633
H10	-1.256	2.450	-1.081
H11	-1.968	0.880	-0.613
H12	-1.830	2.157	0.573
H13	1.256	-2.450	-1.081
H14	1.968	-0.880	-0.613
H15	1.830	-2.157	0.573

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5162	1.5162	2.5479	2.5479	2.3792	2.3792	1.0833	1.0833	3.4659	2.7072	2.8649	3.4659	2.7072	2.8649
C2	1.5162		2.4121	1.4948	3.2405	1.2141	3.0911	2.1586	2.1264	2.1289	2.1204	2.1151	4.0439	2.9566	3.8575
C3	1.5162	2.4121		3.2405	1.4948	3.0911	1.2141	2.1264	2.1586	4.0439	2.9566	3.8575	2.1289	2.1204	2.1151
C4	2.5479	1.4948	3.2405		4.3604	2.3898	3.4024	2.6368	3.4040	1.0816	1.0866	1.0872	4.9735	4.2220	5.0830
C5	2.5479	3.2405	1.4948	4.3604		3.4024	2.3898	3.4040	2.6368	4.9735	4.2220	5.0830	1.0816	1.0866	1.0872
O6	2.3792	1.2141	3.0911	2.3898	3.4024		3.9448	3.2272	2.5479	2.5453	3.1279	3.0419	4.2028	2.7352	4.0102
O7	2.3792	3.0911	1.2141	3.4024	2.3898	3.9448		2.5479	3.2272	4.2028	2.7352	4.0102	2.5453	3.1279	3.0419
H8	1.0833	2.1586	2.1264	2.6368	3.4040	3.2272	2.5479		1.7926	3.6928	2.6493	2.6026	4.2258	3.7378	3.6175
H9	1.0833	2.1264	2.1586	3.4040	2.6368	2.5479	3.2272	1.7926		4.2258	3.7378	3.6175	3.6928	2.6493	2.6026
H10	3.4659	2.1289	4.0439	1.0816	4.9735	2.5453	4.2028	3.6928	4.2258		1.7865	1.7752	5.5067	4.6587	5.7870
H11	2.7072	2.1204	2.9566	1.0866	4.2220	3.1279	2.7352	2.6493	3.7378	1.7865		1.7485	4.6587	4.3119	5.0061
H12	2.8649	2.1151	3.8575	1.0872	5.0830	3.0419	4.0102	2.6026	3.6175	1.7752	1.7485		5.7870	5.0061	5.6582
H13	3.4659	4.0439	2.1289	4.9735	1.0816	4.2028	2.5453	4.2258	3.6928	5.5067	4.6587	5.7870		1.7865	1.7752
H14	2.7072	2.9566	2.1204	4.2220	1.0866	2.7352	3.1279	3.7378	2.6493	4.6587	4.3119	5.0061	1.7865		1.7485
H15	2.8649	3.8575	2.1151	5.0830	1.0872	4.0102	3.0419	3.6175	2.6026	5.7870	5.0061	5.6582	1.7752	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.598	C1	C2	O6	120.849
C1	C3	C5	115.598	C1	C3	O7	120.849
C2	C1	C3	105.394	C2	C1	H8	111.184
C2	C1	H9	108.624	C2	C4	H10	110.417
C2	C4	H11	109.434	C2	C4	H12	108.982
C3	C1	H8	108.624	C3	C1	H9	111.184
C3	C5	H13	110.417	C3	C5	H14	109.434
C3	C5	H15	108.982	C4	C2	O6	123.488
C5	C3	O7	123.488	H8	C1	H9	111.664
H10	C4	H11	110.962	H10	C4	H12	109.874
H11	C4	H12	107.094	H13	C5	H14	110.962
H13	C5	H15	109.874	H14	C5	H15	107.094

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)