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	hartrees
Energy at 0K	-344.854441
Energy at 298.15K	-344.862992
HF Energy	-343.752480
Nuclear repulsion energy	295.127322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3025	6.79
2	A	3149	2983	7.12
3	A	3103	2940	4.18
4	A	3067	2905	0.08
5	A	1843	1746	18.49
6	A	1479	1401	9.70
7	A	1477	1399	11.98
8	A	1464	1387	6.63
9	A	1401	1327	8.03
10	A	1288	1220	20.85
11	A	1148	1088	0.85
12	A	1084	1027	0.21
13	A	955	905	1.15
14	A	807	764	0.21
15	A	631	598	1.35
16	A	491	465	7.41
17	A	320	303	0.60
18	A	183	173	0.02
19	A	149	141	0.84
20	A	59	56	6.31
21	B	3193	3025	7.45
22	B	3177	3009	6.95
23	B	3148	2983	1.56
24	B	3067	2905	6.49
25	B	1824	1728	254.62
26	B	1477	1399	1.22
27	B	1468	1391	20.43
28	B	1401	1327	81.62
29	B	1289	1221	124.56
30	B	1212	1148	77.24
31	B	1071	1014	2.20
32	B	1004	951	0.48
33	B	919	871	7.77
34	B	827	783	3.57
35	B	548	519	25.75
36	B	501	474	3.33
37	B	412	390	0.96
38	B	182	172	0.22
39	B	60	57	10.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.019
C2	0.000	1.236	0.104
C3	0.000	-1.236	0.104
C4	-1.368	1.750	-0.305
C5	1.368	-1.750	-0.305
O6	1.043	1.720	-0.291
O7	-1.043	-1.720	-0.291
H8	-0.907	-0.030	1.643
H9	0.907	0.030	1.643
H10	-1.267	2.515	-1.090
H11	-1.989	0.906	-0.656
H12	-1.873	2.185	0.577
H13	1.267	-2.515	-1.090
H14	1.989	-0.906	-0.656
H15	1.873	-2.185	0.577

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5372	1.5372	2.5857	2.5857	2.4004	2.4004	1.1020	1.1020	3.5178	2.7538	2.9119	3.5178	2.7538	2.9119
C2	1.5372		2.4718	1.5179	3.3097	1.2163	3.1595	2.1892	2.1554	2.1604	2.1551	2.1526	4.1350	3.0207	3.9290
C3	1.5372	2.4718		3.3097	1.5179	3.1595	1.2163	2.1554	2.1892	4.1350	3.0207	3.9290	2.1604	2.1551	2.1526
C4	2.5857	1.5179	3.3097		4.4425	2.4120	3.4849	2.6784	3.4543	1.1007	1.1048	1.1057	5.0741	4.2954	5.1740
C5	2.5857	3.3097	1.5179	4.4425		3.4849	2.4120	3.4543	2.6784	5.0741	4.2954	5.1740	1.1007	1.1048	1.1057
O6	2.4004	1.2163	3.1595	2.4120	3.4849		4.0234	3.2570	2.5721	2.5707	3.1611	3.0785	4.3150	2.8151	4.0857
O7	2.4004	3.1595	1.2163	3.4849	2.4120	4.0234		2.5721	3.2570	4.3150	2.8151	4.0857	2.5707	3.1611	3.0785
H8	1.1020	2.1892	2.1554	2.6784	3.4543	3.2570	2.5721		1.8159	3.7514	2.7080	2.6411	4.2864	3.8007	3.6762
H9	1.1020	2.1554	2.1892	3.4543	2.6784	2.5721	3.2570	1.8159		4.2864	3.8007	3.6762	3.7514	2.7080	2.6411
H10	3.5178	2.1604	4.1350	1.1007	5.0741	2.5707	4.3150	3.7514	4.2864		1.8156	1.8043	5.6315	4.7427	5.8932
H11	2.7538	2.1551	3.0207	1.1048	4.2954	3.1611	2.8151	2.7080	3.8007	1.8156		1.7806	4.7427	4.3718	5.0987
H12	2.9119	2.1526	3.9290	1.1057	5.1740	3.0785	4.0857	2.6411	3.6762	1.8043	1.7806		5.8932	5.0987	5.7566
H13	3.5178	4.1350	2.1604	5.0741	1.1007	4.3150	2.5707	4.2864	3.7514	5.6315	4.7427	5.8932		1.8156	1.8043
H14	2.7538	3.0207	2.1551	4.2954	1.1048	2.8151	3.1611	3.8007	2.7080	4.7427	4.3718	5.0987	1.8156		1.7806
H15	2.9119	3.9290	2.1526	5.1740	1.1057	4.0857	3.0785	3.6762	2.6411	5.8932	5.0987	5.7566	1.8043	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.631	C1	C2	O6	120.880
C1	C3	C5	115.631	C1	C3	O7	120.880
C2	C1	C3	107.027	C2	C1	H8	111.020
C2	C1	H9	108.378	C2	C4	H10	110.162
C2	C4	H11	109.505	C2	C4	H12	109.261
C3	C1	H8	108.378	C3	C1	H9	111.020
C3	C5	H13	110.162	C3	C5	H14	109.505
C3	C5	H15	109.261	C4	C2	O6	123.432
C5	C3	O7	123.432	H8	C1	H9	110.956
H10	C4	H11	110.813	H10	C4	H12	109.720
H11	C4	H12	107.324	H13	C5	H14	110.813
H13	C5	H15	109.720	H14	C5	H15	107.324

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)