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	hartrees
Energy at 0K	-229.554202
Energy at 298.15K
HF Energy	-228.674508
Nuclear repulsion energy	142.815852

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.724	0.000
C2	0.000	0.503	0.000
O3	-0.806	1.400	0.000
C4	-0.428	-0.900	0.000
C5	-0.739	-2.062	0.000
H6	1.701	1.789	0.000
H7	1.928	0.250	0.879
H8	1.928	0.250	-0.879
H9	-1.036	-3.083	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5052	2.3930	2.5119	3.5675	1.0865	1.0909	1.0909	4.5677
C2	1.5052		1.2061	1.4667	2.6699	2.1322	2.1342	2.1342	3.7326
O3	2.3930	1.2061		2.3307	3.4629	2.5371	3.0942	3.0942	4.4888
C4	2.5119	1.4667	2.3307		1.2036	3.4295	2.7649	2.7649	2.2662
C5	3.5675	2.6699	3.4629	1.2036		4.5595	3.6379	3.6379	1.0628
H6	1.0865	2.1322	2.5371	3.4295	4.5595		1.7874	1.7874	5.5881
H7	1.0909	2.1342	3.0942	2.7649	3.6379	1.7874		1.7578	4.5458
H8	1.0909	2.1342	3.0942	2.7649	3.6379	1.7874	1.7578		4.5458
H9	4.5677	3.7326	4.4888	2.2662	1.0628	5.5881	4.5458	4.5458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.539	C1	C2	C4	115.382
C2	C1	H6	109.653	C2	C1	H7	109.552
C2	C1	H8	109.552	C2	C4	C5	178.046
O3	C2	C4	121.079	C4	C5	H9	178.813
H6	C1	H7	110.347	H6	C1	H8	110.347
H7	C1	H8	107.353

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

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

States and conformations

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