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	hartrees
Energy at 0K	-192.864813
Energy at 298.15K
HF Energy	-192.036559
Nuclear repulsion energy	119.968339

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.182
O2	0.000	0.000	1.397
C3	0.000	1.276	-0.613
C4	0.000	-1.276	-0.613
H5	0.128	2.125	0.048
H6	-0.128	-2.125	0.048
H7	0.790	1.256	-1.360
H8	-0.946	1.366	-1.144
H9	-0.790	-1.256	-1.360
H10	0.946	-1.366	-1.144

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2149	1.5027	1.5027	2.1331	2.1331	2.1397	2.1258	2.1397	2.1258
O2	1.2149		2.3799	2.3799	2.5202	2.5202	3.1305	3.0360	3.1305	3.0360
C3	1.5027	2.3799		2.5514	1.0835	3.4666	1.0878	1.0888	2.7552	2.8557
C4	1.5027	2.3799	2.5514		3.4666	1.0835	2.7552	2.8557	1.0878	1.0888
H5	2.1331	2.5202	1.0835	3.4666		4.2578	1.7821	1.7752	3.7756	3.7784
H6	2.1331	2.5202	3.4666	1.0835	4.2578		3.7756	3.7784	1.7821	1.7752
H7	2.1397	3.1305	1.0878	2.7552	1.7821	3.7756		1.7526	2.9672	2.6350
H8	2.1258	3.0360	1.0888	2.8557	1.7752	3.7784	1.7526		2.6350	3.3226
H9	2.1397	3.1305	2.7552	1.0878	3.7756	1.7821	2.9672	2.6350		1.7526
H10	2.1258	3.0360	2.8557	1.0888	3.7784	1.7752	2.6350	3.3226	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.082	C1	C3	H7	110.342
C1	C3	H8	109.178	C1	C4	H6	110.082
C1	C4	H9	110.342	C1	C4	H10	109.178
O2	C1	C3	121.908	O2	C1	C4	121.908
C3	C1	C4	116.183	H5	C3	H7	110.320
H5	C3	H8	109.607	H6	C4	H9	110.320
H6	C4	H10	109.607	H7	C3	H8	107.258
H9	C4	H10	107.258

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: MP2=FULL/daug-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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All results from a given calculation for CH3COCH3 (Acetone)

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

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)