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	hartrees
Energy at 0K	-270.030251
Energy at 298.15K
HF Energy	-268.919713
Nuclear repulsion energy	230.153741

Atom	x (Å)	y (Å)	z (Å)
O1	-1.488	-0.555	0.000
C2	-0.283	-0.759	0.000
C3	0.302	-2.156	0.000
C4	0.698	0.368	0.000
C5	0.302	1.631	0.747
C6	0.302	1.631	-0.747
H7	-0.497	-2.896	0.000
H8	0.936	-2.290	-0.882
H9	0.936	-2.290	0.882
H10	1.748	0.098	0.000
H11	-0.662	1.600	1.240
H12	1.089	2.164	1.264
H13	-0.662	1.600	-1.240
H14	1.089	2.164	-1.264

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2213	2.4015	2.3725	2.9218	2.9218	2.5424	3.1083	3.1083	3.3004	2.6198	3.9533	2.6198	3.9533
C2	1.2213		1.5150	1.4943	2.5712	2.5712	2.1481	2.1469	2.1469	2.2043	2.6917	3.4676	2.6917	3.4676
C3	2.4015	1.5150		2.5548	3.8599	3.8599	1.0893	1.0944	1.0944	2.6776	4.0713	4.5693	4.0713	4.5693
C4	2.3725	1.4943	2.5548		1.5200	1.5200	3.4761	2.8105	2.8105	1.0836	2.2149	2.2308	2.2149	2.2308
C5	2.9218	2.5712	3.8599	1.5200		1.4942	4.6574	4.2930	3.9741	2.2358	1.0827	1.0823	2.2085	2.2246
C6	2.9218	2.5712	3.8599	1.5200	1.4942		4.6574	3.9741	4.2930	2.2358	2.2085	2.2246	1.0827	1.0823
H7	2.5424	2.1481	1.0893	3.4761	4.6574	4.6574		1.7885	1.7885	3.7421	4.6672	5.4515	4.6672	5.4515
H8	3.1083	2.1469	1.0944	2.8105	4.2930	3.9741	1.7885		1.7645	2.6719	4.7105	4.9464	4.2206	4.4728
H9	3.1083	2.1469	1.0944	2.8105	3.9741	4.2930	1.7885	1.7645		2.6719	4.2206	4.4728	4.7105	4.9464
H10	3.3004	2.2043	2.6776	1.0836	2.2358	2.2358	3.7421	2.6719	2.6719		3.0983	2.5099	3.0983	2.5099
H11	2.6198	2.6917	4.0713	2.2149	1.0827	2.2085	4.6672	4.7105	4.2206	3.0983		1.8397	2.4798	3.1071
H12	3.9533	3.4676	4.5693	2.2308	1.0823	2.2246	5.4515	4.9464	4.4728	2.5099	1.8397		3.1071	2.5282
H13	2.6198	2.6917	4.0713	2.2149	2.2085	1.0827	4.6672	4.2206	4.7105	3.0983	2.4798	3.1071		1.8397
H14	3.9533	3.4676	4.5693	2.2308	2.2246	1.0823	5.4515	4.4728	4.9464	2.5099	3.1071	2.5282	1.8397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.356	O1	C2	C4	121.448
C2	C3	H7	110.068	C2	C3	H8	109.672
C2	C3	H9	109.672	C2	C4	C5	117.075
C2	C4	C6	117.075	C2	C4	H10	116.638
C3	C2	C4	116.196	C4	C5	C6	60.562
C4	C5	H11	115.610	C4	C5	H12	117.012
C4	C6	C5	60.562	C4	C6	H13	115.610
C4	C6	H14	117.012	C5	C4	C6	58.876
C5	C4	H10	117.361	C5	C6	H13	117.077
C5	C6	H14	118.533	C6	C4	H10	117.361
C6	C5	H11	117.077	C6	C5	H12	118.533
H7	C3	H8	109.972	H7	C3	H9	109.972
H8	C3	H9	107.443	H11	C5	H12	116.362
H13	C6	H14	116.362

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

using model chemistry: CCSD(T)=FULL/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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All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

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