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	hartrees
Energy at 0K	-345.289845
Energy at 298.15K	-345.298369
HF Energy	-345.289845
Nuclear repulsion energy	295.439255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3066	5.56
2	A	3145	3006	3.35
3	A	3115	2978	1.44
4	A	3068	2933	0.36
5	A	1770	1692	12.84
6	A	1517	1450	15.36
7	A	1514	1447	17.96
8	A	1500	1434	16.76
9	A	1441	1377	6.47
10	A	1316	1258	31.57
11	A	1177	1125	1.93
12	A	1112	1063	2.09
13	A	988	944	0.14
14	A	814	779	0.01
15	A	643	614	1.65
16	A	491	469	6.71
17	A	333	318	1.02
18	A	175	167	0.22
19	A	147	140	1.13
20	A	59	56	9.44
21	B	3208	3066	5.64
22	B	3193	3052	3.72
23	B	3144	3006	0.28
24	B	3068	2932	1.67
25	B	1745	1668	249.85
26	B	1514	1448	4.33
27	B	1508	1442	36.39
28	B	1441	1377	117.33
29	B	1298	1241	84.75
30	B	1243	1189	239.86
31	B	1088	1040	8.90
32	B	1039	993	0.83
33	B	936	895	13.05
34	B	838	801	6.75
35	B	549	525	28.17
36	B	511	489	1.55
37	B	418	400	1.56
38	B	173	166	0.90
39	B	36	34	12.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.005
C2	0.000	1.234	0.109
C3	0.000	-1.234	0.109
C4	-1.345	1.742	-0.315
C5	1.345	-1.742	-0.315
O6	1.065	1.734	-0.272
O7	-1.065	-1.734	-0.272
H8	-0.898	-0.022	1.627
H9	0.898	0.022	1.627
H10	-1.236	2.504	-1.088
H11	-1.960	0.912	-0.684
H12	-1.873	2.173	0.545
H13	1.236	-2.504	-1.088
H14	1.960	-0.912	-0.684
H15	1.873	-2.173	0.545

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5254	1.5254	2.5666	2.5666	2.4029	2.4029	1.0927	1.0927	3.4901	2.7434	2.9051	3.4901	2.7434	2.9051
C2	1.5254		2.4685	1.4988	3.2934	1.2370	3.1764	2.1656	2.1403	2.1384	2.1385	2.1395	4.1155	3.0126	3.9119
C3	1.5254	2.4685		3.2934	1.4988	3.1764	1.2370	2.1403	2.1656	4.1155	3.0126	3.9119	2.1384	2.1385	2.1395
C4	2.5666	1.4988	3.2934		4.4014	2.4108	3.4871	2.6616	3.4297	1.0907	1.0967	1.0972	5.0288	4.2544	5.1397
C5	2.5666	3.2934	1.4988	4.4014		3.4871	2.4108	3.4297	2.6616	5.0288	4.2544	5.1397	1.0907	1.0967	1.0972
O6	2.4029	1.2370	3.1764	2.4108	3.4871		4.0699	3.2477	2.5624	2.5603	3.1617	3.0812	4.3192	2.8229	4.0717
O7	2.4029	3.1764	1.2370	3.4871	2.4108	4.0699		2.5624	3.2477	4.3192	2.8229	4.0717	2.5603	3.1617	3.0812
H8	1.0927	2.1656	2.1403	2.6616	3.4297	3.2477	2.5624		1.7973	3.7238	2.7093	2.6339	4.2529	3.7818	3.6708
H9	1.0927	2.1403	2.1656	3.4297	2.6616	2.5624	3.2477	1.7973		4.2529	3.7818	3.6708	3.7238	2.7093	2.6339
H10	3.4901	2.1384	4.1155	1.0907	5.0288	2.5603	4.3192	3.7238	4.2529		1.7952	1.7833	5.5857	4.6955	5.8484
H11	2.7434	2.1385	3.0126	1.0967	4.2544	3.1617	2.8229	2.7093	3.7818	1.7952		1.7625	4.6955	4.3232	5.0708
H12	2.9051	2.1395	3.9119	1.0972	5.1397	3.0812	4.0717	2.6339	3.6708	1.7833	1.7625		5.8484	5.0708	5.7366
H13	3.4901	4.1155	2.1384	5.0288	1.0907	4.3192	2.5603	4.2529	3.7238	5.5857	4.6955	5.8484		1.7952	1.7833
H14	2.7434	3.0126	2.1385	4.2544	1.0967	2.8229	3.1617	3.7818	2.7093	4.6955	4.3232	5.0708	1.7952		1.7625
H15	2.9051	3.9119	2.1395	5.1397	1.0972	4.0717	3.0812	3.6708	2.6339	5.8484	5.0708	5.7366	1.7833	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.132	C1	C2	O6	120.525
C1	C3	C5	116.132	C1	C3	O7	120.525
C2	C1	C3	108.019	C2	C1	H8	110.529
C2	C1	H9	108.541	C2	C4	H10	110.344
C2	C4	H11	109.993	C2	C4	H12	110.040
C3	C1	H8	108.541	C3	C1	H9	110.529
C3	C5	H13	110.344	C3	C5	H14	109.993
C3	C5	H15	110.040	C4	C2	O6	123.282
C5	C3	O7	123.282	H8	C1	H9	110.650
H10	C4	H11	110.307	H10	C4	H12	109.189
H11	C4	H12	106.903	H13	C5	H14	110.307
H13	C5	H15	109.189	H14	C5	H15	106.903

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: PBE1PBE/6-31G

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	-0.456
2	C	0.363
3	C	0.363
4	C	-0.565
5	C	-0.565
6	O	-0.412
7	O	-0.412
8	H	0.212
9	H	0.212
10	H	0.209
11	H	0.220
12	H	0.201
13	H	0.209
14	H	0.220
15	H	0.201

	x	y	z
x	9.019	0.040	0.000
y	0.040	8.794	0.000
z	0.000	0.000	6.526

<r²>	230.559
(<r²>)^1/2	15.184

All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₅H₈O₂ (Acetylacetone)