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	hartrees
Energy at 0K	-192.787773
Energy at 298.15K
HF Energy	-192.012314
Nuclear repulsion energy	120.595853

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	-1.093	0.000
C2	0.000	0.096	0.000
C3	0.402	1.369	0.000
O4	-1.312	-0.290	0.000
H5	1.947	-0.786	0.000
H6	0.712	-1.708	0.880
H7	0.712	-1.708	-0.880
H8	1.453	1.605	0.000
H9	-0.305	2.188	0.000
H10	-1.859	0.499	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4943	2.5129	2.3576	1.0870	1.0906	1.0906	2.7542	3.4972	3.1891
C2	1.4943		1.3345	1.3679	2.1375	2.1300	2.1300	2.0953	2.1140	1.9018
C3	2.5129	1.3345		2.3854	2.6514	3.2153	3.2153	1.0777	1.0820	2.4220
O4	2.3576	1.3679	2.3854		3.2966	2.6232	2.6232	3.3529	2.6753	0.9600
H5	1.0870	2.1375	2.6514	3.2966		1.7750	1.7750	2.4419	3.7303	4.0167
H6	1.0906	2.1300	3.2153	2.6232	1.7750		1.7599	3.5078	4.1218	3.5005
H7	1.0906	2.1300	3.2153	2.6232	1.7750	1.7599		3.5078	4.1218	3.5005
H8	2.7542	2.0953	1.0777	3.3529	2.4419	3.5078	3.5078		1.8521	3.4918
H9	3.4972	2.1140	1.0820	2.6753	3.7303	4.1218	4.1218	1.8521		2.2950
H10	3.1891	1.9018	2.4220	0.9600	4.0167	3.5005	3.5005	3.4918	2.2950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.229	C1	C2	O4	110.835
C2	C1	H5	110.814	C2	C1	H6	109.993
C2	C1	H7	109.993	C2	C3	H8	120.220
C2	C3	H9	121.695	C2	O4	H10	108.284
C3	C2	O4	123.936	H5	C1	H6	109.198
H5	C1	H7	109.198	H6	C1	H7	107.578
H8	C3	H9	118.085

All results from a given calculation for C₃H₆O (Acetone enol)

using model chemistry: QCISD/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 C3H6O (Acetone enol)

using model chemistry: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆O (Acetone enol)