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	hartrees
Energy at 0K	-270.126154
Energy at 298.15K
HF Energy	-268.929932
Nuclear repulsion energy	231.950570

Atom	x (Å)	y (Å)	z (Å)
O1	-1.473	-0.554	0.000
C2	-0.281	-0.753	0.000
C3	0.298	-2.139	0.000
C4	0.693	0.367	0.000
C5	0.298	1.619	0.742
C6	0.298	1.619	-0.742
H7	-0.496	-2.874	0.000
H8	0.930	-2.272	-0.876
H9	0.930	-2.272	0.876
H10	1.734	0.098	0.000
H11	-0.657	1.585	1.235
H12	1.079	2.150	1.256
H13	-0.657	1.585	-1.235
H14	1.079	2.150	-1.256

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2089	2.3770	2.3538	2.8999	2.8999	2.5182	3.0812	3.0812	3.2725	2.6012	3.9246	2.6012	3.9246
C2	1.2089		1.5021	1.4838	2.5518	2.5518	2.1326	2.1310	2.1310	2.1868	2.6708	3.4429	2.6708	3.4429
C3	2.3770	1.5021		2.5364	3.8304	3.8304	1.0825	1.0879	1.0879	2.6575	4.0380	4.5367	4.0380	4.5367
C4	2.3538	1.4838	2.5364		1.5084	1.5084	3.4523	2.7905	2.7905	1.0749	2.1986	2.2152	2.1986	2.2152
C5	2.8999	2.5518	3.8304	1.5084		1.4843	4.6231	4.2613	3.9444	2.2196	1.0756	1.0752	2.1963	2.2102
C6	2.8999	2.5518	3.8304	1.5084	1.4843		4.6231	3.9444	4.2613	2.2196	2.1963	2.2102	1.0756	1.0752
H7	2.5182	2.1326	1.0825	3.4523	4.6231	4.6231		1.7781	1.7781	3.7155	4.6303	5.4133	4.6303	5.4133
H8	3.0812	2.1310	1.0879	2.7905	4.2613	3.9444	1.7781		1.7518	2.6514	4.6748	4.9117	4.1864	4.4411
H9	3.0812	2.1310	1.0879	2.7905	3.9444	4.2613	1.7781	1.7518		2.6514	4.1864	4.4411	4.6748	4.9117
H10	3.2725	2.1868	2.6575	1.0749	2.2196	2.2196	3.7155	2.6514	2.6514		3.0750	2.4938	3.0750	2.4938
H11	2.6012	2.6708	4.0380	2.1986	1.0756	2.1963	4.6303	4.6748	4.1864	3.0750		1.8260	2.4704	3.0888
H12	3.9246	3.4429	4.5367	2.2152	1.0752	2.2102	5.4133	4.9117	4.4411	2.4938	1.8260		3.0888	2.5123
H13	2.6012	2.6708	4.0380	2.1986	2.1963	1.0756	4.6303	4.1864	4.6748	3.0750	2.4704	3.0888		1.8260
H14	3.9246	3.4429	4.5367	2.2152	2.2102	1.0752	5.4133	4.4411	4.9117	2.4938	3.0888	2.5123	1.8260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.153	O1	C2	C4	121.546
C2	C3	H7	110.145	C2	C3	H8	109.689
C2	C3	H9	109.689	C2	C4	C5	117.031
C2	C4	C6	117.031	C2	C4	H10	116.529
C3	C2	C4	116.301	C4	C5	C6	60.527
C4	C5	H11	115.591	C4	C5	H12	117.068
C4	C6	C5	60.527	C4	C6	H13	115.591
C4	C6	H14	117.068	C5	C4	C6	58.945
C5	C4	H10	117.476	C5	C6	H13	117.283
C5	C6	H14	118.558	C6	C4	H10	117.476
C6	C5	H11	117.283	C6	C5	H12	118.558
H7	C3	H8	110.017	H7	C3	H9	110.017
H8	C3	H9	107.235	H11	C5	H12	116.204
H13	C6	H14	116.204

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)

using model chemistry: CCSD=FULL/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 C5H8O (Methyl cyclopropyl ketone)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)