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	hartrees
Energy at 0K	-270.081442
Energy at 298.15K
HF Energy	-268.928270
Nuclear repulsion energy	230.417489

Atom	x (Å)	y (Å)	z (Å)
O1	-1.483	-0.550	0.000
C2	-0.280	-0.757	0.000
C3	0.298	-2.155	0.000
C4	0.703	0.367	0.000
C5	0.298	1.629	0.747
C6	0.298	1.629	-0.747
H7	-0.503	-2.891	0.000
H8	0.933	-2.292	-0.880
H9	0.933	-2.292	0.880
H10	1.751	0.099	0.000
H11	-0.663	1.584	1.241
H12	1.082	2.164	1.264
H13	-0.663	1.584	-1.241
H14	1.082	2.164	-1.264

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2201	2.3977	2.3702	2.9110	2.9110	2.5378	3.1052	3.1052	3.2985	2.6004	3.9424	2.6004	3.9424
C2	1.2201		1.5131	1.4933	2.5658	2.5658	2.1455	2.1450	2.1450	2.2046	2.6766	3.4623	2.6766	3.4623
C3	2.3977	1.5131		2.5541	3.8567	3.8567	1.0880	1.0934	1.0934	2.6818	4.0548	4.5683	4.0548	4.5683
C4	2.3702	1.4933	2.5541		1.5212	1.5212	3.4738	2.8097	2.8097	1.0819	2.2105	2.2298	2.2105	2.2298
C5	2.9110	2.5658	3.8567	1.5212		1.4937	4.6503	4.2916	3.9735	2.2381	1.0816	1.0812	2.2081	2.2236
C6	2.9110	2.5658	3.8567	1.5212	1.4937		4.6503	3.9735	4.2916	2.2381	2.2081	2.2236	1.0816	1.0812
H7	2.5378	2.1455	1.0880	3.4738	4.6503	4.6503		1.7875	1.7875	3.7446	4.6461	5.4466	4.6461	5.4466
H8	3.1052	2.1450	1.0934	2.8097	4.2916	3.9735	1.7875		1.7601	2.6758	4.6970	4.9471	4.2065	4.4750
H9	3.1052	2.1450	1.0934	2.8097	3.9735	4.2916	1.7875	1.7601		2.6758	4.2065	4.4750	4.6970	4.9471
H10	3.2985	2.2046	2.6818	1.0819	2.2381	2.2381	3.7446	2.6758	2.6758		3.0940	2.5121	3.0940	2.5121
H11	2.6004	2.6766	4.0548	2.2105	1.0816	2.2081	4.6461	4.6970	4.2065	3.0940		1.8396	2.4811	3.1073
H12	3.9424	3.4623	4.5683	2.2298	1.0812	2.2236	5.4466	4.9471	4.4750	2.5121	1.8396		3.1073	2.5275
H13	2.6004	2.6766	4.0548	2.2105	2.2081	1.0816	4.6461	4.2065	4.6970	3.0940	2.4811	3.1073		1.8396
H14	3.9424	3.4623	4.5683	2.2298	2.2236	1.0812	5.4466	4.4750	4.9471	2.5121	3.1073	2.5275	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.263	O1	C2	C4	121.412
C2	C3	H7	110.070	C2	C3	H8	109.711
C2	C3	H9	109.711	C2	C4	C5	116.671
C2	C4	C6	116.671	C2	C4	H10	116.860
C3	C2	C4	116.325	C4	C5	C6	60.595
C4	C5	H11	115.232	C4	C5	H12	116.915
C4	C6	C5	60.595	C4	C6	H13	115.232
C4	C6	H14	116.915	C5	C4	C6	58.810
C5	C4	H10	117.599	C5	C6	H13	117.159
C5	C6	H14	118.560	C6	C4	H10	117.599
C6	C5	H11	117.159	C6	C5	H12	118.560
H7	C3	H8	110.054	H7	C3	H9	110.054
H8	C3	H9	107.194	H11	C5	H12	116.545
H13	C6	H14	116.545

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

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVTZ

States and conformations

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