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	hartrees
Energy at 0K	-156.785629
Energy at 298.15K
HF Energy	-156.110404
Nuclear repulsion energy	123.142415

Atom	x (Å)	y (Å)	z (Å)
C1	0.354	0.414	0.000
C2	-0.898	1.277	0.000
H3	1.303	0.965	0.000
C4	0.354	-0.901	0.765
C5	0.354	-0.901	-0.765
H6	1.271	-1.209	1.275
H7	1.271	-1.209	-1.275
H8	-0.574	-1.188	1.272
H9	-0.574	-1.188	-1.272
H10	-1.802	0.641	0.000
H11	-0.939	1.925	0.895
H12	-0.939	1.925	-0.895

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5206	1.0968	1.5217	1.5217	2.2594	2.2594	2.2460	2.2460	2.1681	2.1801	2.1801
C2	1.5206		2.2230	2.6265	2.6265	3.5380	3.5380	2.7926	2.7926	1.1058	1.1055	1.1055
H3	1.0968	2.2230		2.2284	2.2284	2.5206	2.5206	3.1259	3.1259	3.1219	2.5976	2.5976
C4	1.5217	2.6265	2.2284		1.5297	1.0942	2.2580	1.0954	2.2562	2.7590	3.1100	3.5230
C5	1.5217	2.6265	2.2284	1.5297		2.2580	1.0942	2.2562	1.0954	2.7590	3.5230	3.1100
H6	2.2594	3.5380	2.5206	1.0942	2.2580		2.5503	1.8455	3.1451	3.8076	3.8537	4.4065
H7	2.2594	3.5380	2.5206	2.2580	1.0942	2.5503		3.1451	1.8455	3.8076	4.4065	3.8537
H8	2.2460	2.7926	3.1259	1.0954	2.2562	1.8455	3.1451		2.5432	2.5435	3.1560	3.8098
H9	2.2460	2.7926	3.1259	2.2562	1.0954	3.1451	1.8455	2.5432		2.5435	3.8098	3.1560
H10	2.1681	1.1058	3.1219	2.7590	2.7590	3.8076	3.8076	2.5435	2.5435		1.7876	1.7876
H11	2.1801	1.1055	2.5976	3.1100	3.5230	3.8537	4.4065	3.1560	3.8098	1.7876		1.7907
H12	2.1801	1.1055	2.5976	3.5230	3.1100	4.4065	3.8537	3.8098	3.1560	1.7876	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.280	C1	C2	H11	111.247
C1	C2	H12	111.247	C1	C4	H5	59.827
C1	C4	H6	118.561	C1	C4	H8	117.300
C1	H5	C4	59.827	C1	H5	H7	118.561
C1	H5	H9	117.300	C2	C1	C3	115.323
C2	C1	C4	119.382	C2	C1	H5	119.382
C3	C1	C4	115.693	C3	C1	H5	115.693
C4	C1	H5	60.347	C4	H5	H7	117.799
C4	H5	H9	117.556	H5	C4	H6	117.799
H5	C4	H8	117.556	H6	C4	H8	114.884
H7	H5	H9	114.884	H10	C2	H11	107.879
H10	C2	H12	107.879	H11	C2	H12	108.175

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: QCISD(T)=FULL/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 C4H8 (methylcyclopropane)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)