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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

mPW1PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3454 0.4012 0.0000   0.1876 0.0000 0.4950
C2 -0.8779 1.2825 0.0000   1.5460 0.0000 -0.1593
H3 1.2894 0.9420 0.0000   0.2123 0.0000 1.5826
C4 0.3454 -0.8992 0.7522   -0.9551 0.7522 -0.1257
C5 0.3454 -0.8992 -0.7522   -0.9551 -0.7522 -0.1257
H6 1.2515 -1.2029 1.2667   -1.6544 1.2667 0.5256
H7 1.2515 -1.2029 -1.2667   -1.6544 -1.2667 0.5256
H8 -0.5699 -1.1899 1.2596   -0.7736 1.2596 -1.0687
H9 -0.5699 -1.1899 -1.2596   -0.7736 -1.2596 -1.0687
H10 -1.7926 0.6801 0.0000   1.4533 0.0000 -1.2506
H11 -0.9053 1.9263 0.8856   2.1248 0.8856 0.1240
H12 -0.9053 1.9263 -0.8856   2.1248 -0.8856 0.1240
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.5077 1.0879 1.5023 1.5023 2.2357 2.2357 2.2262 2.2262 2.1561 2.1621 2.1621
C2 1.5077 2.1939 2.6119 2.6119 3.5094 3.5094 2.7918 2.7918 1.0952 1.0952 1.0952
H3 1.0879 2.1939 2.2016 2.2016 2.4912 2.4912 3.0965 3.0965 3.0931 2.5631 2.5631
C4 1.5023 2.6119 2.2016 1.5043 1.0853 2.2336 1.0862 2.2292 2.7625 3.0929 3.4972
C5 1.5023 2.6119 2.2016 1.5043 2.2336 1.0853 2.2292 1.0862 2.7625 3.4972 3.0929
H6 2.2357 3.5094 2.4912 1.0853 2.2336 2.5334 1.8215 3.1144 3.7969 3.8195 4.3676
H7 2.2357 3.5094 2.4912 2.2336 1.0853 2.5334 3.1144 1.8215 3.7969 4.3676 3.8195
H8 2.2262 2.7918 3.0965 1.0862 2.2292 1.8215 3.1144 2.5191 2.5649 3.1565 3.7980
H9 2.2262 2.7918 3.0965 2.2292 1.0862 3.1144 1.8215 2.5191 2.5649 3.7980 3.1565
H10 2.1561 1.0952 3.0931 2.7625 2.7625 3.7969 3.7969 2.5649 2.5649 1.7676 1.7676
H11 2.1621 1.0952 2.5631 3.0929 3.4972 3.8195 4.3676 3.1565 3.7980 1.7676 1.7711
H12 2.1621 1.0952 2.5631 3.4972 3.0929 4.3676 3.8195 3.7980 3.1565 1.7676 1.7711
Maximum atom distance is 4.3676Å 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 114.423 C2 C1 C4 120.395
C3 C1 C4 115.488
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.866 C1 C2 H11 111.338
C1 C2 H12 111.338 C1 C4 H5 59.955
C1 C4 H6 118.654 C1 C4 H8 117.746
C1 H5 C4 59.955 C1 H5 H7 118.654
C1 H5 H9 117.746 C2 C1 H5 120.395
C3 C1 H5 115.488 C4 C1 H5 60.089
C4 H5 H7 118.301 C4 H5 H9 117.850
H5 C4 H6 118.301 H5 C4 H8 117.850
H6 C4 H8 114.028 H7 H5 H9 114.028
H10 C2 H11 107.607 H10 C2 H12 107.607
H11 C2 H12 107.910

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