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	hartrees
Energy at 0K	-229.547080
Energy at 298.15K
HF Energy	-228.671533
Nuclear repulsion energy	142.685984

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.727	0.000
C2	0.000	0.504	0.000
O3	-0.812	1.398	0.000
C4	-0.422	-0.901	0.000
C5	-0.739	-2.065	0.000
H6	1.700	1.793	0.000
H7	1.930	0.255	0.879
H8	1.930	0.255	-0.879
H9	-1.037	-3.084	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5065	2.3975	2.5117	3.5726	1.0863	1.0905	1.0905	4.5728
C2	1.5065		1.2075	1.4679	2.6733	2.1333	2.1354	2.1354	3.7354
O3	2.3975	1.2075		2.3326	3.4637	2.5427	3.0981	3.0981	4.4883
C4	2.5117	1.4679	2.3326		1.2056	3.4299	2.7645	2.7645	2.2676
C5	3.5726	2.6733	3.4637	1.2056		4.5642	3.6438	3.6438	1.0622
H6	1.0863	2.1333	2.5427	3.4299	4.5642		1.7864	1.7864	5.5926
H7	1.0905	2.1354	3.0981	2.7645	3.6438	1.7864		1.7572	4.5522
H8	1.0905	2.1354	3.0981	2.7645	3.6438	1.7864	1.7572		4.5522
H9	4.5728	3.7354	4.4883	2.2676	1.0622	5.5926	4.5522	4.5522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.732	C1	C2	C4	115.222
C2	C1	H6	109.670	C2	C1	H7	109.587
C2	C1	H8	109.587	C2	C4	C5	178.538
O3	C2	C4	121.046	C4	C5	H9	179.003
H6	C1	H7	110.305	H6	C1	H8	110.305
H7	C1	H8	107.353

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

using model chemistry: CCSD/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/cc-pVTZ

States and conformations

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