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	hartrees
Energy at 0K	-269.859830
Energy at 298.15K
HF Energy	-268.863380
Nuclear repulsion energy	228.337541

Atom	x (Å)	y (Å)	z (Å)
O1	-1.494	-0.555	0.000
C2	-0.279	-0.763	0.000
C3	0.299	-2.172	0.000
C4	0.710	0.369	0.000
C5	0.299	1.643	0.754
C6	0.299	1.643	-0.754
H7	-0.514	-2.914	0.000
H8	0.940	-2.310	-0.892
H9	0.940	-2.310	0.892
H10	1.772	0.098	0.000
H11	-0.673	1.595	1.255
H12	1.094	2.185	1.277
H13	-0.673	1.595	-1.255
H14	1.094	2.185	-1.277

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2324	2.4147	2.3895	2.9348	2.9348	2.5547	3.1304	3.1304	3.3301	2.6211	3.9786	2.6211	3.9786
C2	1.2324		1.5233	1.5032	2.5868	2.5868	2.1642	2.1621	2.1621	2.2243	2.7000	3.4933	2.7000	3.4933
C3	2.4147	1.5233		2.5742	3.8890	3.8890	1.1011	1.1067	1.1067	2.7064	4.0880	4.6092	4.0880	4.6092
C4	2.3895	1.5032	2.5742		1.5366	1.5366	3.5041	2.8327	2.8327	1.0955	2.2342	2.2526	2.2342	2.2526
C5	2.9348	2.5868	3.8890	1.5366		1.5087	4.6903	4.3295	4.0068	2.2634	1.0947	1.0945	2.2331	2.2474
C6	2.9348	2.5868	3.8890	1.5366	1.5087		4.6903	4.0068	4.3295	2.2634	2.2331	2.2474	1.0947	1.0945
H7	2.5547	2.1642	1.1011	3.5041	4.6903	4.6903		1.8100	1.8100	3.7819	4.6833	5.4969	4.6833	5.4969
H8	3.1304	2.1621	1.1067	2.8327	4.3295	4.0068	1.8100		1.7831	2.6994	4.7390	4.9927	4.2404	4.5136
H9	3.1304	2.1621	1.1067	2.8327	4.0068	4.3295	1.8100	1.7831		2.6994	4.2404	4.5136	4.7390	4.9927
H10	3.3301	2.2243	2.7064	1.0955	2.2634	2.2634	3.7819	2.6994	2.6994		3.1292	2.5382	3.1292	2.5382
H11	2.6211	2.7000	4.0880	2.2342	1.0947	2.2331	4.6833	4.7390	4.2404	3.1292		1.8627	2.5109	3.1435
H12	3.9786	3.4933	4.6092	2.2526	1.0945	2.2474	5.4969	4.9927	4.5136	2.5382	1.8627		3.1435	2.5538
H13	2.6211	2.7000	4.0880	2.2342	2.2331	1.0947	4.6833	4.2404	4.7390	3.1292	2.5109	3.1435		1.8627
H14	3.9786	3.4933	4.6092	2.2526	2.2474	1.0945	5.4969	4.5136	4.9927	2.5382	3.1435	2.5538	1.8627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.030	O1	C2	C4	121.424
C2	C3	H7	110.065	C2	C3	H8	109.566
C2	C3	H9	109.566	C2	C4	C5	116.635
C2	C4	C6	116.635	C2	C4	H10	116.857
C3	C2	C4	116.546	C4	C5	C6	60.598
C4	C5	H11	115.201	C4	C5	H12	116.781
C4	C6	C5	60.598	C4	C6	H13	115.201
C4	C6	H14	116.781	C5	C4	C6	58.805
C5	C4	H10	117.639	C5	C6	H13	117.240
C5	C6	H14	118.518	C6	C4	H10	117.639
C6	C5	H11	117.240	C6	C5	H12	118.518
H7	C3	H8	110.130	H7	C3	H9	110.130
H8	C3	H9	107.337	H11	C5	H12	116.610
H13	C6	H14	116.610

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ

States and conformations

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