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	hartrees
Energy at 0K	-230.963143
Energy at 298.15K
HF Energy	-230.733183
Nuclear repulsion energy	169.229308

Atom	x (Å)	y (Å)	z (Å)
O1	-0.170	1.876	0.000
C2	-0.045	0.675	0.000
C3	0.066	-0.382	1.110
C4	0.066	-0.382	-1.110
C5	0.066	-1.476	0.000
H6	0.982	-2.069	0.000
H7	-0.788	-2.156	0.000
H8	-0.819	-0.439	1.751
H9	-0.819	-0.439	-1.751
H10	0.944	-0.256	1.751
H11	0.944	-0.256	-1.751

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.2075	2.5270	2.5270	3.3602	4.1090	4.0786	2.9745	2.9745	2.9743	2.9743
C2	1.2075		1.5368	1.5368	2.1538	2.9291	2.9264	2.2152	2.2152	2.2152	2.2152
C3	2.5270	1.5368		2.2208	1.5589	2.2174	2.2600	1.0940	2.9956	1.0940	2.9954
C4	2.5270	1.5368	2.2208		1.5589	2.2174	2.2600	2.9956	1.0940	2.9954	1.0940
C5	3.3602	2.1538	1.5589	1.5589		1.0909	1.0909	2.2190	2.2190	2.3078	2.3078
H6	4.1090	2.9291	2.2174	2.2174	1.0909		1.7715	2.9939	2.9939	2.5207	2.5207
H7	4.0786	2.9264	2.2600	2.2600	1.0909	1.7715		2.4520	2.4520	3.1102	3.1102
H8	2.9745	2.2152	1.0940	2.9956	2.2190	2.9939	2.4520		3.5018	1.7726	3.9247
H9	2.9745	2.2152	2.9956	1.0940	2.2190	2.9939	2.4520	3.5018		3.9247	1.7726
H10	2.9743	2.2152	1.0940	2.9954	2.3078	2.5207	3.1102	1.7726	3.9247		3.5014
H11	2.9743	2.2152	2.9954	1.0940	2.3078	2.5207	3.1102	3.9247	1.7726	3.5014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.737	O1	C2	C4	133.737
C2	C3	C5	88.166	C2	C3	H8	113.641
C2	C3	H10	113.643	C2	C4	C5	88.166
C2	C4	H9	113.641	C2	C4	H11	113.643
C3	C2	C4	92.526	C3	C5	C4	90.840
C3	C5	H6	112.411	C3	C5	H7	115.925
C4	C5	H6	112.411	C4	C5	H7	115.925
C5	C3	H8	112.343	C5	C3	H10	119.868
C5	C4	H9	112.343	C5	C4	H11	119.868
H6	C5	H7	108.575	H8	C3	H10	108.221
H9	C4	H11	108.221

Number	Element	Mulliken
1	O	-0.467
2	C	0.455
3	C	-0.361
4	C	-0.361
5	C	-0.339
6	H	0.173
7	H	0.185
8	H	0.184
9	H	0.184
10	H	0.173
11	H	0.173

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: B2PLYP/6-31G*

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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<r²>	100.994
(<r²>)^1/2	10.050

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)