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	hartrees
Energy at 0K	-229.546885
Energy at 298.15K
HF Energy	-228.668806
Nuclear repulsion energy	142.617064

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	0.731	0.000
C2	0.000	0.504	0.000
O3	-0.813	1.397	0.000
C4	-0.421	-0.902	0.000
C5	-0.739	-2.066	0.000
H6	1.699	1.797	0.000
H7	1.932	0.258	0.880
H8	1.932	0.258	-0.880
H9	-1.038	-3.087	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5077	2.3981	2.5143	3.5764	1.0872	1.0916	1.0916	4.5790
C2	1.5077		1.2079	1.4678	2.6737	2.1357	2.1368	2.1368	3.7379
O3	2.3981	1.2079		2.3324	3.4636	2.5440	3.0993	3.0993	4.4898
C4	2.5143	1.4678	2.3324		1.2061	3.4330	2.7673	2.7673	2.2702
C5	3.5764	2.6737	3.4636	1.2061		4.5684	3.6479	3.6479	1.0642
H6	1.0872	2.1357	2.5440	3.4330	4.5684		1.7881	1.7881	5.5992
H7	1.0916	2.1368	3.0993	2.7673	3.6479	1.7881		1.7590	4.5589
H8	1.0916	2.1368	3.0993	2.7673	3.6479	1.7881	1.7590		4.5589
H9	4.5790	3.7379	4.4898	2.2702	1.0642	5.5992	4.5589	4.5589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.658	C1	C2	C4	115.338
C2	C1	H6	109.719	C2	C1	H7	109.548
C2	C1	H8	109.548	C2	C4	C5	178.582
O3	C2	C4	121.004	C4	C5	H9	178.958
H6	C1	H7	110.314	H6	C1	H8	110.314
H7	C1	H8	107.362

All results from a given calculation for CH₃COCCH (3-butyn-2-one)

using model chemistry: QCISD/6-311+G(3df,2p)

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 CH3COCCH (3-butyn-2-one)

using model chemistry: QCISD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃COCCH (3-butyn-2-one)