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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

M06-2X/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3504 0.4064 0.0000   0.1683 0.3074 0.4064
C2 -0.8886 1.2689 0.0000   -0.4268 -0.7794 1.2689
H3 1.2912 0.9514 0.0000   0.6201 1.1326 0.9514
C4 0.3504 -0.8931 0.7521   0.8280 -0.0538 -0.8931
C5 0.3504 -0.8931 -0.7521   -0.4914 0.6686 -0.8931
H6 1.2567 -1.1974 1.2643   1.7125 0.4951 -1.1974
H7 1.2567 -1.1974 -1.2643   -0.5054 1.7095 -1.1974
H8 -0.5678 -1.1776 1.2572   0.8300 -1.1019 -1.1776
H9 -0.5678 -1.1776 -1.2572   -1.3755 0.1057 -1.1776
H10 -1.7880 0.6432 0.0000   -0.8587 -1.5683 0.6432
H11 -0.9285 1.9101 0.8865   0.3316 -1.2402 1.9101
H12 -0.9285 1.9101 -0.8865   -1.2235 -0.3887 1.9101
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.5097 1.0872 1.5015 1.5015 2.2343 2.2343 2.2211 2.2211 2.1515 2.1639 2.1639
C2 1.5097 2.2029 2.6029 2.6029 3.5048 3.5048 2.7693 2.7693 1.0956 1.0948 1.0948
H3 1.0872 2.2029 2.2029 2.2029 2.4934 2.4934 3.0935 3.0935 3.0946 2.5753 2.5753
C4 1.5015 2.6029 2.2029 1.5043 1.0846 2.2316 1.0860 2.2275 2.7384 3.0840 3.4898
C5 1.5015 2.6029 2.2029 1.5043 2.2316 1.0846 2.2275 1.0860 2.7384 3.4898 3.0840
H6 2.2343 3.5048 2.4934 1.0846 2.2316 2.5287 1.8247 3.1125 3.7758 3.8176 4.3655
H7 2.2343 3.5048 2.4934 2.2316 1.0846 2.5287 3.1125 1.8247 3.7758 4.3655 3.8176
H8 2.2211 2.7693 3.0935 1.0860 2.2275 1.8247 3.1125 2.5144 2.5268 3.1307 3.7762
H9 2.2211 2.7693 3.0935 2.2275 1.0860 3.1125 1.8247 2.5144 2.5268 3.7762 3.1307
H10 2.1515 1.0956 3.0946 2.7384 2.7384 3.7758 3.7758 2.5268 2.5268 1.7691 1.7691
H11 2.1639 1.0948 2.5753 3.0840 3.4898 3.8176 4.3655 3.1307 3.7762 1.7691 1.7730
H12 2.1639 1.0948 2.5753 3.4898 3.0840 4.3655 3.8176 3.7762 3.1307 1.7691 1.7730
Maximum atom distance is 4.3655Å 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 115.077 C2 C1 C4 119.633
C3 C1 C4 115.711
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.331 C1 C2 H11 111.375
C1 C2 H12 111.375 C1 C4 H5 59.938
C1 C4 H6 118.647 C1 C4 H8 117.373
C1 H5 C4 59.938 C1 H5 H7 118.647
C1 H5 H9 117.373 C2 C1 H5 119.633
C3 C1 H5 115.711 C4 C1 H5 60.124
C4 H5 H7 118.181 C4 H5 H9 117.717
H5 C4 H6 118.181 H5 C4 H8 117.717
H6 C4 H8 114.419 H7 H5 H9 114.419
H10 C2 H11 107.732 H10 C2 H12 107.732
H11 C2 H12 108.143

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