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	hartrees
Energy at 0K	-192.795071
Energy at 298.15K
HF Energy	-192.015144
Nuclear repulsion energy	120.649100

Atom	x (Å)	y (Å)	z (Å)
C1	0.923	-1.077	0.000
C2	0.000	0.097	0.000
C3	0.376	1.375	0.000
O4	-1.305	-0.313	0.000
H5	1.961	-0.752	0.000
H6	0.740	-1.695	0.880
H7	0.740	-1.695	-0.880
H8	1.424	1.631	0.000
H9	-0.346	2.181	0.000
H10	-1.875	0.459	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4936	2.5124	2.3557	1.0872	1.0908	1.0908	2.7543	3.4964	3.1920
C2	1.4936		1.3322	1.3679	2.1367	2.1292	2.1292	2.0929	2.1123	1.9096
C3	2.5124	1.3322		2.3823	2.6524	3.2142	3.2142	1.0781	1.0822	2.4305
O4	2.3557	1.3679	2.3823		3.2951	2.6207	2.6207	3.3503	2.6716	0.9593
H5	1.0872	2.1367	2.6524	3.2951		1.7756	1.7756	2.4434	3.7314	4.0223
H6	1.0908	2.1292	3.2142	2.6207	1.7756		1.7605	3.5078	4.1201	3.5004
H7	1.0908	2.1292	3.2142	2.6207	1.7756	1.7605		3.5078	4.1201	3.5004
H8	2.7543	2.0929	1.0781	3.3503	2.4434	3.5078	3.5078		1.8528	3.5006
H9	3.4964	2.1123	1.0822	2.6716	3.7314	4.1201	4.1201	1.8528		2.3027
H10	3.1920	1.9096	2.4305	0.9593	4.0223	3.5004	3.5004	3.5006	2.3027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.417	C1	C2	O4	110.744
C2	C1	H5	110.788	C2	C1	H6	109.965
C2	C1	H7	109.965	C2	C3	H8	120.164
C2	C3	H9	121.722	C2	O4	H10	109.014
C3	C2	O4	123.839	H5	C1	H6	109.227
H5	C1	H7	109.227	H6	C1	H7	107.604
H8	C3	H9	118.115

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

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

States and conformations

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