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	hartrees
Energy at 0K	-192.870533
Energy at 298.15K
HF Energy	-192.015698
Nuclear repulsion energy	121.172916

Atom	x (Å)	y (Å)	z (Å)
C1	0.895	-1.092	0.000
C2	0.000	0.096	0.000
C3	0.406	1.359	0.000
O4	-1.306	-0.282	0.000
H5	1.936	-0.787	0.000
H6	0.701	-1.703	0.878
H7	0.701	-1.703	-0.878
H8	1.455	1.588	0.000
H9	-0.294	2.179	0.000
H10	-1.859	0.498	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4872	2.4993	2.3462	1.0842	1.0875	1.0875	2.7372	3.4801	3.1805
C2	1.4872		1.3273	1.3599	2.1280	2.1209	2.1209	2.0842	2.1038	1.9024
C3	2.4993	1.3273		2.3720	2.6360	3.1994	3.1994	1.0736	1.0779	2.4241
O4	2.3462	1.3599	2.3720		3.2818	2.6120	2.6120	3.3350	2.6609	0.9555
H5	1.0842	2.1280	2.6360	3.2818		1.7705	1.7705	2.4231	3.7110	4.0072
H6	1.0875	2.1209	3.1994	2.6120	1.7705		1.7564	3.4883	4.1025	3.4887
H7	1.0875	2.1209	3.1994	2.6120	1.7705	1.7564		3.4883	4.1025	3.4887
H8	2.7372	2.0842	1.0736	3.3350	2.4231	3.4883	3.4883		1.8464	3.4894
H9	3.4801	2.1038	1.0779	2.6609	3.7110	4.1025	4.1025	1.8464		2.2975
H10	3.1805	1.9024	2.4241	0.9555	4.0072	3.4887	3.4887	3.4894	2.2975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.151	C1	C2	O4	110.910
C2	C1	H5	110.722	C2	C1	H6	109.953
C2	C1	H7	109.953	C2	C3	H8	120.105
C2	C3	H9	121.673	C2	O4	H10	109.246
C3	C2	O4	123.939	H5	C1	H6	109.222
H5	C1	H7	109.222	H6	C1	H7	107.708
H8	C3	H9	118.223

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

using model chemistry: MP3=FULL/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: MP3=FULL/aug-cc-pVTZ

States and conformations

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