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Geometry for CH3CH2CH2CH3 (Butane) 1Ag Anti

1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N

CCD/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4273 0.6466 0.0000   0.5758 -0.5189 0.0000
C2 0.4273 -0.6466 0.0000   -0.5758 0.5189 0.0000
C3 0.4273 1.9380 0.0000   1.9801 0.1338 0.0000
C4 -0.4273 -1.9380 0.0000   -1.9801 -0.1338 0.0000
H5 -1.0899 0.6403 0.8861   0.4707 -1.1732 0.8861
H6 -1.0899 0.6403 -0.8861   0.4707 -1.1732 -0.8861
H7 1.0899 -0.6403 0.8861   -0.4707 1.1732 0.8861
H8 1.0899 -0.6403 -0.8861   -0.4707 1.1732 -0.8861
H9 -0.2089 2.8388 0.0000   2.7760 -0.6295 0.0000
H10 1.0757 1.9777 0.8923   2.1159 0.7691 0.8923
H11 1.0757 1.9777 -0.8923   2.1159 0.7691 -0.8923
H12 0.2089 -2.8388 0.0000   -2.7760 0.6295 0.0000
H13 -1.0757 -1.9777 0.8923   -2.1159 -0.7691 0.8923
H14 -1.0757 -1.9777 -0.8923   -2.1159 -0.7691 -0.8923
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5501 1.5486 2.5847 1.1065 1.1065 2.1779 2.1779 2.2030 2.1971 2.1971 3.5430 2.8468 2.8468
C2 1.5501 2.5847 1.5486 2.1779 2.1779 1.1065 1.1065 3.5430 2.8468 2.8468 2.2030 2.1971 2.1971
C3 1.5486 2.5847 3.9692 2.1844 2.1844 2.8057 2.8057 1.1028 1.1038 1.1038 4.7819 4.2882 4.2882
C4 2.5847 1.5486 3.9692 2.8057 2.8057 2.1844 2.1844 4.7819 4.2882 4.2882 1.1028 1.1038 1.1038
H5 1.1065 2.1779 2.1844 2.8057 1.7723 2.5281 3.0875 2.5289 2.5454 3.1051 3.8179 2.6180 3.1650
H6 1.1065 2.1779 2.1844 2.8057 1.7723 3.0875 2.5281 2.5289 3.1051 2.5454 3.8179 3.1650 2.6180
H7 2.1779 1.1065 2.8057 2.1844 2.5281 3.0875 1.7723 3.8179 2.6180 3.1650 2.5289 2.5454 3.1051
H8 2.1779 1.1065 2.8057 2.1844 3.0875 2.5281 1.7723 3.8179 3.1650 2.6180 2.5289 3.1051 2.5454
H9 2.2030 3.5430 1.1028 4.7819 2.5289 2.5289 3.8179 3.8179 1.7855 1.7855 5.6930 4.9746 4.9746
H10 2.1971 2.8468 1.1038 4.2882 2.5454 3.1051 2.6180 3.1650 1.7855 1.7847 4.9746 4.5027 4.8435
H11 2.1971 2.8468 1.1038 4.2882 3.1051 2.5454 3.1650 2.6180 1.7855 1.7847 4.9746 4.8435 4.5027
H12 3.5430 2.2030 4.7819 1.1028 3.8179 3.8179 2.5289 2.5289 5.6930 4.9746 4.9746 1.7855 1.7855
H13 2.8468 2.1971 4.2882 1.1038 2.6180 3.1650 2.5454 3.1051 4.9746 4.5027 4.8435 1.7855 1.7847
H14 2.8468 2.1971 4.2882 1.1038 3.1650 2.6180 3.1051 2.5454 4.9746 4.8435 4.5027 1.7855 1.7847
Maximum atom distance is 5.6930Å between atoms H9 and H12.
picture of Butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.049 C2 C1 C3 113.049
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.986 C1 C2 H8 108.986
C1 C3 H9 111.274 C1 C3 H11 110.745
C1 C3 H12 30.877 C2 C1 H5 108.986
C2 C1 H6 108.986 C2 C4 H10 17.266
C2 C4 H13 110.745 C2 C4 H14 110.745
C3 C1 H5 109.591 C3 C1 H6 109.591
C4 C2 H7 109.591 C4 C2 H8 109.591
H5 C1 H6 106.420 H7 C2 H8 106.420
H9 C3 H11 108.030 H9 C3 H12 142.151
H10 C4 H13 94.045 H10 C4 H14 114.016
H11 C3 H12 93.599 H13 C4 H14 107.888

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