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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3445 0.3965 0.0000   0.1646 0.3026 0.3965
C2 -0.8770 1.2809 0.0000   -0.4189 -0.7704 1.2809
H3 1.2774 0.9314 0.0000   0.6102 1.1222 0.9314
C4 0.3445 -0.8963 0.7498   0.8233 -0.0556 -0.8963
C5 0.3445 -0.8963 -0.7498   -0.4942 0.6608 -0.8963
H6 1.2415 -1.1972 1.2564   1.6969 0.4905 -1.1972
H7 1.2415 -1.1972 -1.2564   -0.5107 1.6909 -1.1972
H8 -0.5600 -1.1854 1.2518   0.8322 -1.0899 -1.1854
H9 -0.5600 -1.1854 -1.2518   -1.3672 0.1060 -1.1854
H10 -1.7848 0.6882 0.0000   -0.8526 -1.5679 0.6882
H11 -0.8974 1.9182 0.8773   0.3420 -1.2074 1.9182
H12 -0.8974 1.9182 -0.8773   -1.1994 -0.3692 1.9182
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.5080 1.0754 1.4946 1.4946 2.2189 2.2189 2.2108 2.2108 2.1491 2.1511 2.1511
C2 1.5080 2.1825 2.6066 2.6066 3.4940 3.4940 2.7840 2.7840 1.0842 1.0845 1.0845
H3 1.0754 2.1825 2.1847 2.1847 2.4720 2.4720 3.0698 3.0698 3.0718 2.5442 2.5442
C4 1.4946 2.6066 2.1847 1.4997 1.0733 2.2182 1.0740 2.2154 2.7580 3.0790 3.4801
C5 1.4946 2.6066 2.1847 1.4997 2.2182 1.0733 2.2154 1.0740 2.7580 3.4801 3.0790
H6 2.2189 3.4940 2.4720 1.0733 2.2182 2.5128 1.8016 3.0881 3.7805 3.7980 4.3398
H7 2.2189 3.4940 2.4720 2.2182 1.0733 2.5128 3.0881 1.8016 3.7805 4.3398 3.7980
H8 2.2108 2.7840 3.0698 1.0740 2.2154 1.8016 3.0881 2.5035 2.5646 3.1443 3.7788
H9 2.2108 2.7840 3.0698 2.2154 1.0740 3.0881 1.8016 2.5035 2.5646 3.7788 3.1443
H10 2.1491 1.0842 3.0718 2.7580 2.7580 3.7805 3.7805 2.5646 2.5646 1.7522 1.7522
H11 2.1511 1.0845 2.5442 3.0790 3.4801 3.7980 4.3398 3.1443 3.7788 1.7522 1.7545
H12 2.1511 1.0845 2.5442 3.4801 3.0790 4.3398 3.7980 3.7788 3.1443 1.7522 1.7545
Maximum atom distance is 4.3398Å 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 114.266 C2 C1 C4 120.486
C3 C1 C4 115.483
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.949 C1 C2 H11 111.093
C1 C2 H12 111.093 C1 C4 H5 59.886
C1 C4 H6 118.643 C1 C4 H8 117.861
C1 H5 C4 59.886 C1 H5 H7 118.643
C1 H5 H9 117.861 C2 C1 H5 120.486
C3 C1 H5 115.483 C4 C1 H5 60.227
C4 H5 H7 118.164 C4 H5 H9 117.860
H5 C4 H6 118.164 H5 C4 H8 117.860
H6 C4 H8 114.067 H7 H5 H9 114.067
H10 C2 H11 107.790 H10 C2 H12 107.790
H11 C2 H12 107.979

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