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	hartrees
Energy at 0K	-192.800201
Energy at 298.15K
HF Energy	-192.014968
Nuclear repulsion energy	120.561631

Atom	x (Å)	y (Å)	z (Å)
C1	0.927	-1.075	0.000
C2	0.000	0.097	0.000
C3	0.372	1.378	0.000
O4	-1.305	-0.318	0.000
H5	1.964	-0.746	0.000
H6	0.746	-1.693	0.881
H7	0.746	-1.693	-0.881
H8	1.418	1.638	0.000
H9	-0.354	2.181	0.000
H10	-1.876	0.454	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4939	2.5148	2.3568	1.0875	1.0911	1.0911	2.7573	3.4987	3.1932
C2	1.4939		1.3342	1.3691	2.1370	2.1295	2.1295	2.0949	2.1141	1.9100
C3	2.5148	1.3342		2.3848	2.6544	3.2166	3.2166	1.0784	1.0825	2.4306
O4	2.3568	1.3691	2.3848		3.2965	2.6215	2.6215	3.3530	2.6736	0.9605
H5	1.0875	2.1370	2.6544	3.2965		1.7763	1.7763	2.4460	3.7336	4.0233
H6	1.0911	2.1295	3.2166	2.6215	1.7763		1.7613	3.5108	4.1222	3.5017
H7	1.0911	2.1295	3.2166	2.6215	1.7763	1.7613		3.5108	4.1222	3.5017
H8	2.7573	2.0949	1.0784	3.3530	2.4460	3.5108	3.5108		1.8537	3.5011
H9	3.4987	2.1141	1.0825	2.6736	3.7336	4.1222	4.1222	1.8537		2.3020
H10	3.1932	1.9100	2.4306	0.9605	4.0233	3.5017	3.5017	3.5011	2.3020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.454	C1	C2	O4	110.734
C2	C1	H5	110.770	C2	C1	H6	109.952
C2	C1	H7	109.952	C2	C3	H8	120.158
C2	C3	H9	121.695	C2	O4	H10	108.886
C3	C2	O4	123.812	H5	C1	H6	109.238
H5	C1	H7	109.238	H6	C1	H7	107.629
H8	C3	H9	118.147

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

using model chemistry: CCSD/aug-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: CCSD/aug-cc-pVTZ

States and conformations

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