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	hartrees
Energy at 0K	-156.893192
Energy at 298.15K
HF Energy	-156.151849
Nuclear repulsion energy	124.462634

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	0.408	0.000
C2	-0.888	1.269	0.000
H3	1.289	0.948	0.000
C4	0.350	-0.894	0.755
C5	0.350	-0.894	-0.755
H6	1.255	-1.198	1.262
H7	1.255	-1.198	-1.262
H8	-0.567	-1.177	1.256
H9	-0.567	-1.177	-1.256
H10	-1.785	0.645	0.000
H11	-0.926	1.909	0.884
H12	-0.926	1.909	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5085	1.0831	1.5049	1.5049	2.2337	2.2337	2.2197	2.2197	2.1486	2.1598	2.1598
C2	1.5085		2.2004	2.6044	2.6044	3.5032	3.5032	2.7682	2.7682	1.0927	1.0922	1.0922
H3	1.0831	2.2004		2.2011	2.2011	2.4899	2.4899	3.0876	3.0876	3.0888	2.5711	2.5711
C4	1.5049	2.6044	2.2011		1.5108	1.0807	2.2320	1.0819	2.2281	2.7386	3.0823	3.4890
C5	1.5049	2.6044	2.2011	1.5108		2.2320	1.0807	2.2281	1.0819	2.7386	3.4890	3.0823
H6	2.2337	3.5032	2.4899	1.0807	2.2320		2.5243	1.8216	3.1076	3.7727	3.8146	4.3608
H7	2.2337	3.5032	2.4899	2.2320	1.0807	2.5243		3.1076	1.8216	3.7727	4.3608	3.8146
H8	2.2197	2.7682	3.0876	1.0819	2.2281	1.8216	3.1076		2.5113	2.5263	3.1285	3.7723
H9	2.2197	2.7682	3.0876	2.2281	1.0819	3.1076	1.8216	2.5113		2.5263	3.7723	3.1285
H10	2.1486	1.0927	3.0888	2.7386	2.7386	3.7727	3.7727	2.5263	2.5263		1.7654	1.7654
H11	2.1598	1.0922	2.5711	3.0823	3.4890	3.8146	4.3608	3.1285	3.7723	1.7654		1.7690
H12	2.1598	1.0922	2.5711	3.4890	3.0823	4.3608	3.8146	3.7723	3.1285	1.7654	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.355	C1	C2	H11	111.287
C1	C2	H12	111.287	C1	C4	H5	59.869
C1	C4	H6	118.597	C1	C4	H8	117.273
C1	H5	C4	59.869	C1	H5	H7	118.597
C1	H5	H9	117.273	C2	C1	C3	115.232
C2	C1	C4	119.601	C2	C1	H5	119.601
C3	C1	C4	115.571	C3	C1	H5	115.571
C4	C1	H5	60.262	C4	H5	H7	117.963
C4	H5	H9	117.543	H5	C4	H6	117.963
H5	C4	H8	117.543	H6	C4	H8	114.772
H7	H5	H9	114.772	H10	C2	H11	107.804
H10	C2	H12	107.804	H11	C2	H12	108.163

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: QCISD/aug-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 C4H8 (methylcyclopropane)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)