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Geometry for C4H8 (methylcyclopropane) 1A' CS

1910171554
InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3 INChIKey=VNXBKJFUJUWOCW-UHFFFAOYSA-N

PBEPBEultrafine/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3468 0.4042 0.0000   0.1652 0.3049 0.4042
C2 -0.8802 1.2843 0.0000   -0.4194 -0.7738 1.2843
H3 1.2961 0.9448 0.0000   0.6176 1.1395 0.9448
C4 0.3468 -0.9017 0.7562   0.8301 -0.0555 -0.9017
C5 0.3468 -0.9017 -0.7562   -0.4996 0.6652 -0.9017
H6 1.2564 -1.2082 1.2714   1.7165 0.4987 -1.2082
H7 1.2564 -1.2082 -1.2714   -0.5191 1.7105 -1.2082
H8 -0.5749 -1.1893 1.2631   0.8365 -1.1074 -1.1893
H9 -0.5749 -1.1893 -1.2631   -1.3845 0.0965 -1.1893
H10 -1.7973 0.6762 0.0000   -0.8565 -1.5801 0.6762
H11 -0.9112 1.9319 0.8892   0.3475 -1.2248 1.9319
H12 -0.9112 1.9319 -0.8892   -1.2160 -0.3774 1.9319
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.5099 1.0925 1.5091 1.5091 2.2459 2.2459 2.2325 2.2325 2.1612 2.1696 2.1696
C2 1.5099 2.2026 2.6184 2.6184 3.5206 3.5206 2.7942 2.7942 1.1004 1.1005 1.1005
H3 1.0925 2.2026 2.2097 2.2097 2.5007 2.5007 3.1065 3.1065 3.1050 2.5763 2.5763
C4 1.5091 2.6184 2.2097 1.5124 1.0895 2.2434 1.0905 2.2383 2.7674 3.1032 3.5099
C5 1.5091 2.6184 2.2097 1.5124 2.2434 1.0895 2.2383 1.0905 2.7674 3.5099 3.1032
H6 2.2459 3.5206 2.5007 1.0895 2.2434 2.5429 1.8315 3.1270 3.8070 3.8348 4.3850
H7 2.2459 3.5206 2.5007 2.2434 1.0895 2.5429 3.1270 1.8315 3.8070 4.3850 3.8348
H8 2.2325 2.7942 3.1065 1.0905 2.2383 1.8315 3.1270 2.5263 2.5631 3.1615 3.8063
H9 2.2325 2.7942 3.1065 2.2383 1.0905 3.1270 1.8315 2.5263 2.5631 3.8063 3.1615
H10 2.1612 1.1004 3.1050 2.7674 2.7674 3.8070 3.8070 2.5631 2.5631 1.7756 1.7756
H11 2.1696 1.1005 2.5763 3.1032 3.5099 3.8348 4.3850 3.1615 3.8063 1.7756 1.7784
H12 2.1696 1.1005 2.5763 3.5099 3.1032 4.3850 3.8348 3.8063 3.1615 1.7756 1.7784
Maximum atom distance is 4.3850Å between atoms H6 and H12.
picture of methylcyclopropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 114.693 C2 C1 C4 120.291
C3 C1 C4 115.353
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.801 C1 C2 H11 111.464
C1 C2 H12 111.464 C1 C4 H5 59.927
C1 C4 H6 118.714 C1 C4 H8 117.460
C1 H5 C4 59.927 C1 H5 H7 118.714
C1 H5 H9 117.460 C2 C1 H5 120.291
C3 C1 H5 115.353 C4 C1 H5 60.145
C4 H5 H7 118.224 C4 H5 H9 117.702
H5 C4 H6 118.224 H5 C4 H8 117.702
H6 C4 H8 114.312 H7 H5 H9 114.312
H10 C2 H11 107.562 H10 C2 H12 107.562
H11 C2 H12 107.802

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.