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	hartrees
Energy at 0K	-229.606506
Energy at 298.15K
HF Energy	-228.672214
Nuclear repulsion energy	142.204982

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	0.735	0.000
C2	0.000	0.502	0.000
O3	-0.821	1.401	0.000
C4	-0.419	-0.903	0.000
C5	-0.732	-2.075	0.000
H6	1.694	1.805	0.000
H7	1.934	0.263	0.881
H8	1.934	0.263	-0.881
H9	-1.032	-3.097	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5088	2.4053	2.5157	3.5830	1.0888	1.0931	1.0931	4.5879
C2	1.5088		1.2172	1.4659	2.6791	2.1366	2.1382	2.1382	3.7441
O3	2.4053	1.2172		2.3386	3.4773	2.5463	3.1076	3.1076	4.5031
C4	2.5157	1.4659	2.3386		1.2135	3.4341	2.7692	2.7692	2.2783
C5	3.5830	2.6791	3.4773	1.2135		4.5757	3.6535	3.6535	1.0650
H6	1.0888	2.1366	2.5463	3.4341	4.5757		1.7919	1.7919	5.6086
H7	1.0931	2.1382	3.1076	2.7692	3.6535	1.7919		1.7615	4.5672
H8	1.0931	2.1382	3.1076	2.7692	3.6535	1.7919	1.7615		4.5672
H9	4.5879	3.7441	4.5031	2.2783	1.0650	5.6086	4.5672	4.5672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.503	C1	C2	C4	115.488
C2	C1	H6	109.619	C2	C1	H7	109.488
C2	C1	H8	109.488	C2	C4	C5	178.362
O3	C2	C4	121.009	C4	C5	H9	178.618
H6	C1	H7	110.424	H6	C1	H8	110.424
H7	C1	H8	107.361

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

using model chemistry: CCSD(T)/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 CH3COCCH (3-butyn-2-one)

using model chemistry: CCSD(T)/aug-cc-pVTZ

States and conformations

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