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	hartrees
Energy at 0K	-270.023956
Energy at 298.15K
HF Energy	-268.929683
Nuclear repulsion energy	231.115879

Atom	x (Å)	y (Å)	z (Å)
O1	-1.476	-0.557	0.000
C2	-0.283	-0.756	0.000
C3	0.299	-2.149	0.000
C4	0.695	0.369	0.000
C5	0.299	1.627	0.745
C6	0.299	1.627	-0.745
H7	-0.498	-2.887	0.000
H8	0.932	-2.284	-0.878
H9	0.932	-2.284	0.878
H10	1.741	0.100	0.000
H11	-0.660	1.593	1.239
H12	1.083	2.159	1.261
H13	-0.660	1.593	-1.239
H14	1.083	2.159	-1.261

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2089	2.3842	2.3601	2.9105	2.9105	2.5271	3.0906	3.0906	3.2827	2.6123	3.9384	2.6123	3.9384
C2	1.2089		1.5093	1.4915	2.5637	2.5637	2.1410	2.1405	2.1405	2.1978	2.6831	3.4578	2.6831	3.4578
C3	2.3842	1.5093		2.5489	3.8482	3.8482	1.0858	1.0911	1.0911	2.6713	4.0569	4.5565	4.0569	4.5565
C4	2.3601	1.4915	2.5489		1.5142	1.5142	3.4675	2.8046	2.8046	1.0794	2.2069	2.2235	2.2069	2.2235
C5	2.9105	2.5637	3.8482	1.5142		1.4892	4.6432	4.2809	3.9637	2.2278	1.0792	1.0791	2.2035	2.2182
C6	2.9105	2.5637	3.8482	1.5142	1.4892		4.6432	3.9637	4.2809	2.2278	2.2035	2.2182	1.0792	1.0791
H7	2.5271	2.1410	1.0858	3.4675	4.6432	4.6432		1.7829	1.7829	3.7324	4.6512	5.4357	4.6512	5.4357
H8	3.0906	2.1405	1.0911	2.8046	4.2809	3.9637	1.7829		1.7566	2.6661	4.6958	4.9333	4.2068	4.4618
H9	3.0906	2.1405	1.0911	2.8046	3.9637	4.2809	1.7829	1.7566		2.6661	4.2068	4.4618	4.6958	4.9333
H10	3.2827	2.1978	2.6713	1.0794	2.2278	2.2278	3.7324	2.6661	2.6661		3.0866	2.5023	3.0866	2.5023
H11	2.6123	2.6831	4.0569	2.2069	1.0792	2.2035	4.6512	4.6958	4.2068	3.0866		1.8322	2.4783	3.0995
H12	3.9384	3.4578	4.5565	2.2235	1.0791	2.2182	5.4357	4.9333	4.4618	2.5023	1.8322		3.0995	2.5220
H13	2.6123	2.6831	4.0569	2.2069	2.2035	1.0792	4.6512	4.2068	4.6958	3.0866	2.4783	3.0995		1.8322
H14	3.9384	3.4578	4.5565	2.2235	2.2182	1.0791	5.4357	4.4618	4.9333	2.5023	3.0995	2.5220	1.8322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.209	O1	C2	C4	121.495
C2	C3	H7	110.115	C2	C3	H8	109.759
C2	C3	H9	109.759	C2	C4	C5	117.065
C2	C4	C6	117.065	C2	C4	H10	116.576
C3	C2	C4	116.296	C4	C5	C6	60.546
C4	C5	H11	115.608	C4	C5	H12	117.055
C4	C6	C5	60.546	C4	C6	H13	115.608
C4	C6	H14	117.055	C5	C4	C6	58.909
C5	C4	H10	117.413	C5	C6	H13	117.275
C5	C6	H14	118.591	C6	C4	H10	117.413
C6	C5	H11	117.275	C6	C5	H12	118.591
H7	C3	H8	109.974	H7	C3	H9	109.974
H8	C3	H9	107.213	H11	C5	H12	116.179
H13	C6	H14	116.179

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

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

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