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	hartrees
Energy at 0K	-229.705414
Energy at 298.15K
HF Energy	-228.671806
Nuclear repulsion energy	142.553392

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.731	0.000
C2	0.000	0.498	0.000
O3	-0.825	1.398	0.000
C4	-0.407	-0.898	0.000
C5	-0.729	-2.069	0.000
H6	1.687	1.800	0.000
H7	1.925	0.261	0.880
H8	1.925	0.261	-0.880
H9	-1.028	-3.086	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5022	2.4030	2.4959	3.5693	1.0873	1.0909	1.0909	4.5703
C2	1.5022		1.2203	1.4542	2.6687	2.1307	2.1301	2.1301	3.7294
O3	2.4030	1.2203		2.3333	3.4680	2.5439	3.1032	3.1032	4.4889
C4	2.4959	1.4542	2.3333		1.2146	3.4148	2.7487	2.7487	2.2752
C5	3.5693	2.6687	3.4680	1.2146		4.5611	3.6397	3.6397	1.0607
H6	1.0873	2.1307	2.5439	3.4148	4.5611		1.7885	1.7885	5.5899
H7	1.0909	2.1301	3.1032	2.7487	3.6397	1.7885		1.7592	4.5498
H8	1.0909	2.1301	3.1032	2.7487	3.6397	1.7885	1.7592		4.5498
H9	4.5703	3.7294	4.4889	2.2752	1.0607	5.5899	4.5498	4.5498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.592	C1	C2	C4	115.172
C2	C1	H6	109.696	C2	C1	H7	109.437
C2	C1	H8	109.437	C2	C4	C5	179.142
O3	C2	C4	121.236	C4	C5	H9	179.015
H6	C1	H7	110.381	H6	C1	H8	110.381
H7	C1	H8	107.472

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

using model chemistry: MP4=FULL/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: MP4=FULL/aug-cc-pVTZ

States and conformations

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