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	hartrees
Energy at 0K	-229.863229
Energy at 298.15K
HF Energy	-229.863229
Nuclear repulsion energy	171.020887

Atom	x (Å)	y (Å)	z (Å)
O1	-0.164	1.845	0.000
C2	-0.044	0.675	0.000
C3	0.064	-0.372	1.104
C4	0.064	-0.372	-1.104
C5	0.064	-1.468	0.000
H6	0.973	-2.053	0.000
H7	-0.783	-2.140	0.000
H8	-0.816	-0.426	1.733
H9	-0.816	-0.426	-1.733
H10	0.936	-0.245	1.734
H11	0.936	-0.245	-1.734

	O1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
O1		1.1758	2.4873	2.4873	3.3207	4.0607	4.0327	2.9302	2.9302	2.9302	2.9302
C2	1.1758		1.5258	1.5258	2.1460	2.9119	2.9108	2.1940	2.1940	2.1942	2.1942
C3	2.4873	1.5258		2.2084	1.5556	2.2071	2.2498	1.0833	2.9715	1.0833	2.9720
C4	2.4873	1.5258	2.2084		1.5556	2.2071	2.2498	2.9715	1.0833	2.9720	1.0833
C5	3.3207	2.1460	1.5556	1.5556		1.0809	1.0809	2.2058	2.2058	2.2942	2.2942
H6	4.0607	2.9119	2.2071	2.2071	1.0809		1.7572	2.9755	2.9755	2.5057	2.5057
H7	4.0327	2.9108	2.2498	2.2498	1.0809	1.7572		2.4382	2.4382	3.0907	3.0907
H8	2.9302	2.1940	1.0833	2.9715	2.2058	2.9755	2.4382		3.4667	1.7617	3.8893
H9	2.9302	2.1940	2.9715	1.0833	2.2058	2.9755	2.4382	3.4667		3.8893	1.7617
H10	2.9302	2.1942	1.0833	2.9720	2.2942	2.5057	3.0907	1.7617	3.8893		3.4682
H11	2.9302	2.1942	2.9720	1.0833	2.2942	2.5057	3.0907	3.8893	1.7617	3.4682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	133.641	O1	C2	C4	133.641
C2	C3	C5	88.275	C2	C3	H8	113.381
C2	C3	H10	113.399	C2	C4	C5	88.275
C2	C4	H9	113.381	C2	C4	H11	113.399
C3	C2	C4	92.718	C3	C5	C4	90.440
C3	C5	H6	112.428	C3	C5	H7	115.981
C4	C5	H6	112.428	C4	C5	H7	115.981
C5	C3	H8	112.169	C5	C3	H10	119.695
C5	C4	H9	112.169	C5	C4	H11	119.695
H6	C5	H7	108.749	H8	C3	H10	108.802
H9	C4	H11	108.802

Number	Element	Mulliken
1	O	-0.349
2	C	0.272
3	C	-0.212
4	C	-0.212
5	C	-0.203
6	H	0.126
7	H	0.108
8	H	0.124
9	H	0.124
10	H	0.111
11	H	0.111

All results from a given calculation for C₄H₆O (Cyclobutanone)

using model chemistry: HF/TZVP

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.955	-3.397	0.000	3.529
CHELPG
AIM
ESP

<r²>	99.622
(<r²>)^1/2	9.981

All results from a given calculation for C4H6O (Cyclobutanone)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₄H₆O (Cyclobutanone)