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	hartrees
Energy at 0K	-229.564630
Energy at 298.15K
HF Energy	-228.673753
Nuclear repulsion energy	142.581266

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.731	0.000
C2	0.000	0.503	0.000
O3	-0.815	1.398	0.000
C4	-0.420	-0.903	0.000
C5	-0.736	-2.067	0.000
H6	1.696	1.799	0.000
H7	1.930	0.259	0.880
H8	1.930	0.259	-0.880
H9	-1.032	-3.088	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5063	2.3988	2.5126	3.5749	1.0871	1.0914	1.0914	4.5765
C2	1.5063		1.2109	1.4668	2.6733	2.1341	2.1346	2.1346	3.7364
O3	2.3988	1.2109		2.3343	3.4663	2.5430	3.0995	3.0995	4.4914
C4	2.5126	1.4668	2.3343		1.2067	3.4311	2.7646	2.7646	2.2697
C5	3.5749	2.6733	3.4663	1.2067		4.5668	3.6452	3.6452	1.0631
H6	1.0871	2.1341	2.5430	3.4311	4.5668		1.7886	1.7886	5.5966
H7	1.0914	2.1346	3.0995	2.7646	3.6452	1.7886		1.7591	4.5549
H8	1.0914	2.1346	3.0995	2.7646	3.6452	1.7886	1.7591		4.5549
H9	4.5765	3.7364	4.4914	2.2697	1.0631	5.5966	4.5549	4.5549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.607	C1	C2	C4	115.360
C2	C1	H6	109.697	C2	C1	H7	109.481
C2	C1	H8	109.481	C2	C4	C5	178.523
O3	C2	C4	121.033	C4	C5	H9	178.957
H6	C1	H7	110.377	H6	C1	H8	110.377
H7	C1	H8	107.391

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

using model chemistry: QCISD/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/aug-cc-pVTZ

States and conformations

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