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	hartrees
Energy at 0K	-229.607769
Energy at 298.15K
HF Energy	-228.672063
Nuclear repulsion energy	142.170005

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	0.736	0.000
C2	0.000	0.502	0.000
O3	-0.822	1.401	0.000
C4	-0.417	-0.903	0.000
C5	-0.732	-2.076	0.000
H6	1.692	1.807	0.000
H7	1.934	0.265	0.881
H8	1.934	0.265	-0.881
H9	-1.032	-3.098	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5091	2.4062	2.5157	3.5847	1.0889	1.0932	1.0932	4.5897
C2	1.5091		1.2179	1.4659	2.6796	2.1368	2.1384	2.1384	3.7448
O3	2.4062	1.2179		2.3392	3.4774	2.5468	3.1083	3.1083	4.5035
C4	2.5157	1.4659	2.3392		1.2140	3.4341	2.7692	2.7692	2.2790
C5	3.5847	2.6796	3.4774	1.2140		4.5772	3.6555	3.6555	1.0652
H6	1.0889	2.1368	2.5468	3.4341	4.5772		1.7922	1.7922	5.6102
H7	1.0932	2.1384	3.1083	2.7692	3.6555	1.7922		1.7620	4.5693
H8	1.0932	2.1384	3.1083	2.7692	3.6555	1.7922	1.7620		4.5693
H9	4.5897	3.7448	4.5035	2.2790	1.0652	5.6102	4.5693	4.5693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.510	C1	C2	C4	115.473
C2	C1	H6	109.606	C2	C1	H7	109.479
C2	C1	H8	109.479	C2	C4	C5	178.513
O3	C2	C4	121.017	C4	C5	H9	178.730
H6	C1	H7	110.426	H6	C1	H8	110.426
H7	C1	H8	107.390

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

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

States and conformations

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