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	hartrees
Energy at 0K	-345.893950
Energy at 298.15K	-345.902382
HF Energy	-345.893950
Nuclear repulsion energy	295.925725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3039	8.76
2	A	3087	2985	7.57
3	A	3068	2966	3.19
4	A	3029	2928	0.39
5	A	1807	1747	23.30
6	A	1478	1429	4.81
7	A	1474	1425	20.97
8	A	1461	1413	8.15
9	A	1386	1340	5.22
10	A	1269	1227	24.95
11	A	1142	1104	1.99
12	A	1078	1042	0.70
13	A	935	904	2.03
14	A	784	758	0.21
15	A	626	605	1.86
16	A	489	473	6.06
17	A	322	311	0.79
18	A	170	165	0.05
19	A	143	138	1.00
20	A	62	60	7.41
21	B	3143	3039	10.11
22	B	3134	3030	7.42
23	B	3087	2984	0.98
24	B	3029	2928	3.58
25	B	1780	1721	336.04
26	B	1473	1424	0.90
27	B	1467	1418	27.98
28	B	1386	1340	93.52
29	B	1253	1211	100.15
30	B	1183	1144	191.53
31	B	1061	1025	10.57
32	B	999	966	0.72
33	B	889	860	30.75
34	B	795	768	11.86
35	B	549	530	27.57
36	B	501	485	0.94
37	B	412	398	1.36
38	B	171	165	0.35
39	B	42	40	10.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.006
C2	0.000	1.240	0.100
C3	0.000	-1.240	0.100
C4	-1.358	1.775	-0.291
C5	1.358	-1.775	-0.291
O6	1.039	1.714	-0.298
O7	-1.039	-1.714	-0.298
H8	-0.898	-0.034	1.624
H9	0.898	0.034	1.624
H10	-1.252	2.544	-1.055
H11	-1.991	0.958	-0.649
H12	-1.853	2.198	0.590
H13	1.252	-2.544	-1.055
H14	1.991	-0.958	-0.649
H15	1.853	-2.198	0.590

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5363	1.5363	2.5838	2.5838	2.3911	2.3911	1.0906	1.0906	3.5051	2.7605	2.9048	3.5051	2.7605	2.9048
C2	1.5363		2.4807	1.5106	3.3299	1.2089	3.1565	2.1804	2.1413	2.1446	2.1458	2.1424	4.1496	3.0587	3.9366
C3	1.5363	2.4807		3.3299	1.5106	3.1565	1.2089	2.1413	2.1804	4.1496	3.0587	3.9366	2.1446	2.1458	2.1424
C4	2.5838	1.5106	3.3299		4.4696	2.3973	3.5032	2.6740	3.4331	1.0890	1.0941	1.0951	5.1035	4.3370	5.1835
C5	2.5838	3.3299	1.5106	4.4696		3.5032	2.3973	3.4331	2.6740	5.1035	4.3370	5.1835	1.0890	1.0941	1.0951
O6	2.3911	1.2089	3.1565	2.3973	3.5032		4.0077	3.2405	2.5566	2.5512	3.1421	3.0632	4.3292	2.8576	4.0932
O7	2.3911	3.1565	1.2089	3.5032	2.3973	4.0077		2.5566	3.2405	4.3292	2.8576	4.0932	2.5512	3.1421	3.0632
H8	1.0906	2.1804	2.1413	2.6740	3.4331	3.2405	2.5566		1.7973	3.7345	2.7101	2.6390	4.2541	3.7902	3.6496
H9	1.0906	2.1413	2.1804	3.4331	2.6740	2.5566	3.2405	1.7973		4.2541	3.7902	3.6496	3.7345	2.7101	2.6390
H10	3.5051	2.1446	4.1496	1.0890	5.1035	2.5512	4.3292	3.7345	4.2541		1.7961	1.7847	5.6701	4.7896	5.9016
H11	2.7605	2.1458	3.0587	1.0941	4.3370	3.1421	2.8576	2.7101	3.7902	1.7961		1.7586	4.7896	4.4186	5.1252
H12	2.9048	2.1424	3.9366	1.0951	5.1835	3.0632	4.0932	2.6390	3.6496	1.7847	1.7586		5.9016	5.1252	5.7497
H13	3.5051	4.1496	2.1446	5.1035	1.0890	4.3292	2.5512	4.2541	3.7345	5.6701	4.7896	5.9016		1.7961	1.7847
H14	2.7605	3.0587	2.1458	4.3370	1.0941	2.8576	3.1421	3.7902	2.7101	4.7896	4.4186	5.1252	1.7961		1.7586
H15	2.9048	3.9366	2.1424	5.1835	1.0951	4.0932	3.0632	3.6496	2.6390	5.9016	5.1252	5.7497	1.7847	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.993	C1	C2	O6	120.691
C1	C3	C5	115.993	C1	C3	O7	120.691
C2	C1	C3	107.683	C2	C1	H8	111.068
C2	C1	H9	108.003	C2	C4	H10	110.111
C2	C4	H11	109.900	C2	C4	H12	109.577
C3	C1	H8	108.003	C3	C1	H9	111.068
C3	C5	H13	110.111	C3	C5	H14	109.900
C3	C5	H15	109.577	C4	C2	O6	123.273
C5	C3	O7	123.273	H8	C1	H9	110.981
H10	C4	H11	110.716	H10	C4	H12	109.589
H11	C4	H12	106.889	H13	C5	H14	110.716
H13	C5	H15	109.589	H14	C5	H15	106.889

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.285
2	C	0.182
3	C	0.182
4	C	-0.299
5	C	-0.299
6	O	-0.288
7	O	-0.288
8	H	0.143
9	H	0.143
10	H	0.135
11	H	0.140
12	H	0.129
13	H	0.135
14	H	0.140
15	H	0.129

	x	y	z
x	9.676	-0.487	0.000
y	-0.487	9.809	0.000
z	0.000	0.000	7.393

<r²>	231.446
(<r²>)^1/2	15.213

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)