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	hartrees
Energy at 0K	-156.970357
Energy at 298.15K
HF Energy	-156.152129
Nuclear repulsion energy	124.991046

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	0.406	0.000
C2	-0.884	1.263	0.000
H3	1.284	0.943	0.000
C4	0.348	-0.889	0.752
C5	0.348	-0.889	-0.752
H6	1.251	-1.192	1.258
H7	1.251	-1.192	-1.258
H8	-0.565	-1.170	1.252
H9	-0.565	-1.170	-1.252
H10	-1.777	0.637	0.000
H11	-0.924	1.900	0.883
H12	-0.924	1.900	-0.883

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5010	1.0791	1.4975	1.4975	2.2245	2.2245	2.2102	2.2102	2.1380	2.1521	2.1521
C2	1.5010		2.1914	2.5912	2.5912	3.4876	3.4876	2.7544	2.7544	1.0905	1.0898	1.0898
H3	1.0791	2.1914		2.1907	2.1907	2.4784	2.4784	3.0747	3.0747	3.0764	2.5632	2.5632
C4	1.4975	2.5912	2.1907		1.5050	1.0775	2.2241	1.0785	2.2205	2.7226	3.0683	3.4745
C5	1.4975	2.5912	2.1907	1.5050		2.2241	1.0775	2.2205	1.0785	2.7226	3.4745	3.0683
H6	2.2245	3.4876	2.4784	1.0775	2.2241		2.5153	1.8162	3.0976	3.7542	3.7986	4.3442
H7	2.2245	3.4876	2.4784	2.2241	1.0775	2.5153		3.0976	1.8162	3.7542	4.3442	3.7986
H8	2.2102	2.7544	3.0747	1.0785	2.2205	1.8162	3.0976		2.5033	2.5101	3.1130	3.7566
H9	2.2102	2.7544	3.0747	2.2205	1.0785	3.0976	1.8162	2.5033		2.5101	3.7566	3.1130
H10	2.1380	1.0905	3.0764	2.7226	2.7226	3.7542	3.7542	2.5101	2.5101		1.7616	1.7616
H11	2.1521	1.0898	2.5632	3.0683	3.4745	3.7986	4.3442	3.1130	3.7566	1.7616		1.7662
H12	2.1521	1.0898	2.5632	3.4745	3.0683	4.3442	3.7986	3.7566	3.1130	1.7616	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.175	C1	C2	H11	111.345
C1	C2	H12	111.345	C1	C4	H5	59.834
C1	C4	H6	118.598	C1	C4	H8	117.259
C1	H5	C4	59.834	C1	H5	H7	118.598
C1	H5	H9	117.259	C2	C1	C3	115.304
C2	C1	C4	119.577	C2	C1	H5	119.577
C3	C1	C4	115.515	C3	C1	H5	115.515
C4	C1	H5	60.332	C4	H5	H7	117.957
C4	H5	H9	117.569	H5	C4	H6	117.957
H5	C4	H8	117.569	H6	C4	H8	114.781
H7	H5	H9	114.781	H10	C2	H11	107.794
H10	C2	H12	107.794	H11	C2	H12	108.247

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: CCSD=FULL/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: CCSD=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)