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	hartrees
Energy at 0K	-63.493744
Energy at 298.15K	-63.502415
HF Energy	-63.493744
Nuclear repulsion energy	160.525796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3346	3005	17.64
2	A	3303	2966	35.62
3	A	3277	2943	14.09
4	A	3233	2903	0.99
5	A	1998	1795	43.08
6	A	1616	1451	8.29
7	A	1606	1442	16.43
8	A	1593	1430	3.40
9	A	1541	1384	4.08
10	A	1384	1243	29.14
11	A	1248	1121	0.68
12	A	1182	1062	0.09
13	A	1029	924	1.07
14	A	854	767	0.05
15	A	671	603	0.53
16	A	517	464	13.58
17	A	330	297	0.61
18	A	165	148	0.98
19	A	152	137	1.00
20	A	47	42	10.22
21	B	3349	3007	26.51
22	B	3344	3003	24.61
23	B	3302	2966	8.83
24	B	3233	2903	22.70
25	B	1975	1774	496.15
26	B	1606	1442	2.16
27	B	1595	1433	25.08
28	B	1542	1385	57.62
29	B	1431	1285	93.39
30	B	1303	1170	115.68
31	B	1156	1038	6.39
32	B	1094	982	1.35
33	B	989	889	3.44
34	B	867	778	1.69
35	B	580	521	26.79
36	B	534	480	15.97
37	B	426	382	2.23
38	B	160	144	0.03
39	B	57	51	13.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.993
C2	0.000	1.248	0.092
C3	0.000	-1.248	0.092
C4	-1.358	1.831	-0.275
C5	1.358	-1.831	-0.275
O6	1.039	1.710	-0.305
O7	-1.039	-1.710	-0.305
H8	-0.893	-0.032	1.611
H9	0.893	0.032	1.611
H10	-1.233	2.625	-1.007
H11	-2.006	1.047	-0.669
H12	-1.831	2.230	0.625
H13	1.233	-2.625	-1.007
H14	2.006	-1.047	-0.669
H15	1.831	-2.230	0.625

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5387	1.5387	2.6086	2.6086	2.3847	2.3847	1.0863	1.0863	3.5227	2.8072	2.9084	3.5227	2.8072	2.9084
C2	1.5387		2.4955	1.5233	3.3849	1.2044	3.1597	2.1771	2.1405	2.1507	2.1548	2.1447	4.2102	3.1416	3.9659
C3	1.5387	2.4955		3.3849	1.5233	3.1597	1.2044	2.1405	2.1771	4.2102	3.1416	3.9659	2.1507	2.1548	2.1447
C4	2.6086	1.5233	3.3849		4.5593	2.4005	3.5550	2.6912	3.4442	1.0868	1.0900	1.0921	5.2063	4.4448	5.2411
C5	2.6086	3.3849	1.5233	4.5593		3.5550	2.4005	3.4442	2.6912	5.2063	4.4448	5.2411	1.0868	1.0900	1.0921
O6	2.3847	1.2044	3.1597	2.4005	3.5550		4.0013	3.2302	2.5509	2.5483	3.1374	3.0611	4.3954	2.9442	4.1244
O7	2.3847	3.1597	1.2044	3.5550	2.4005	4.0013		2.5509	3.2302	4.3954	2.9442	4.1244	2.5483	3.1374	3.0611
H8	1.0863	2.1771	2.1405	2.6912	3.4442	3.2302	2.5509		1.7869	3.7449	2.7564	2.6393	4.2541	3.8249	3.6362
H9	1.0863	2.1405	2.1771	3.4442	2.6912	2.5509	3.2302	1.7869		4.2541	3.8249	3.6362	3.7449	2.7564	2.6393
H10	3.5227	2.1507	4.2102	1.0868	5.2063	2.5483	4.3954	3.7449	4.2541		1.7890	1.7818	5.8004	4.9084	5.9681
H11	2.8072	2.1548	3.1416	1.0900	4.4448	3.1374	2.9442	2.7564	3.8249	1.7890		1.7611	4.9084	4.5258	5.2089
H12	2.9084	2.1447	3.9659	1.0921	5.2411	3.0611	4.1244	2.6393	3.6362	1.7818	1.7611		5.9681	5.2089	5.7701
H13	3.5227	4.2102	2.1507	5.2063	1.0868	4.3954	2.5483	4.2541	3.7449	5.8004	4.9084	5.9681		1.7890	1.7818
H14	2.8072	3.1416	2.1548	4.4448	1.0900	2.9442	3.1374	3.8249	2.7564	4.9084	4.5258	5.2089	1.7890		1.7611
H15	2.9084	3.9659	2.1447	5.2411	1.0921	4.1244	3.0611	3.6362	2.6393	5.9681	5.2089	5.7701	1.7818	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.846	C1	C2	O6	120.270
C1	C3	C5	116.846	C1	C3	O7	120.270
C2	C1	C3	108.363	C2	C1	H8	110.889
C2	C1	H9	108.015	C2	C4	H10	109.851
C2	C4	H11	109.984	C2	C4	H12	109.070
C3	C1	H8	108.015	C3	C1	H9	110.889
C3	C5	H13	109.851	C3	C5	H14	109.984
C3	C5	H15	109.070	C4	C2	O6	122.875
C5	C3	O7	122.875	H8	C1	H9	110.657
H10	C4	H11	110.540	H10	C4	H12	109.726
H11	C4	H12	107.628	H13	C5	H14	110.540
H13	C5	H15	109.726	H14	C5	H15	107.628

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: HF/CEP-31G*

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	-0.156
2	C	-0.014
3	C	-0.014
4	C	-0.304
5	C	-0.304
6	O	-0.194
7	O	-0.194
8	H	0.161
9	H	0.161
10	H	0.168
11	H	0.151
12	H	0.111
13	H	0.168
14	H	0.151
15	H	0.111

	x	y	z
x	8.621	0.086	0.000
y	0.086	8.110	0.000
z	0.000	0.000	6.492

<r²>	189.285
(<r²>)^1/2	13.758

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)