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	hartrees
Energy at 0K	-229.421451
Energy at 298.15K
HF Energy	-228.613028
Nuclear repulsion energy	140.899691

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.734	0.000
C2	0.000	0.509	0.000
O3	-0.822	1.421	0.000
C4	-0.434	-0.904	0.000
C5	-0.733	-2.099	0.000
H6	1.711	1.814	0.000
H7	1.945	0.254	0.891
H8	1.945	0.254	-0.891
H9	-1.041	-3.131	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5183	2.4228	2.5351	3.6079	1.1001	1.1046	1.1046	4.6263
C2	1.5183		1.2273	1.4780	2.7092	2.1515	2.1544	2.1544	3.7863
O3	2.4228	1.2273		2.3569	3.5210	2.5628	3.1320	3.1320	4.5575
C4	2.5351	1.4780	2.3569		1.2321	3.4617	2.7912	2.7912	2.3088
C5	3.6079	2.7092	3.5210	1.2321		4.6131	3.6741	3.6741	1.0773
H6	1.1001	2.1515	2.5628	3.4617	4.6131		1.8114	1.8114	5.6590
H7	1.1046	2.1544	3.1320	2.7912	3.6741	1.8114		1.7814	4.6008
H8	1.1046	2.1544	3.1320	2.7912	3.6741	1.8114	1.7814		4.6008
H9	4.6263	3.7863	4.5575	2.3088	1.0773	5.6590	4.6008	4.6008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.521	C1	C2	C4	115.565
C2	C1	H6	109.466	C2	C1	H7	109.430
C2	C1	H8	109.430	C2	C4	C5	176.989
O3	C2	C4	120.915	C4	C5	H9	177.431
H6	C1	H7	110.498	H6	C1	H8	110.498
H7	C1	H8	107.487

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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)=FULL/aug-cc-pVDZ

States and conformations

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