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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

B2PLYP/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4246 0.6427 0.0000   0.5722 -0.5157 0.0000
C2 0.4246 -0.6427 0.0000   -0.5722 0.5157 0.0000
C3 0.4246 1.9253 0.0000   1.9672 0.1327 0.0000
C4 -0.4246 -1.9253 0.0000   -1.9672 -0.1327 0.0000
H5 -1.0838 0.6371 0.8797   0.4684 -1.1667 0.8797
H6 -1.0838 0.6371 -0.8797   0.4684 -1.1667 -0.8797
H7 1.0838 -0.6371 0.8797   -0.4684 1.1667 0.8797
H8 1.0838 -0.6371 -0.8797   -0.4684 1.1667 -0.8797
H9 -0.2048 2.8219 0.0000   2.7598 -0.6234 0.0000
H10 1.0699 1.9671 0.8856   2.1047 0.7645 0.8856
H11 1.0699 1.9671 -0.8856   2.1047 0.7645 -0.8856
H12 0.2048 -2.8219 0.0000   -2.7598 0.6234 0.0000
H13 -1.0699 -1.9671 0.8856   -2.1047 -0.7645 0.8856
H14 -1.0699 -1.9671 -0.8856   -2.1047 -0.7645 -0.8856
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5406 1.5383 2.5681 1.0993 1.0993 2.1650 2.1650 2.1903 2.1844 2.1844 3.5214 2.8305 2.8305
C2 1.5406 2.5681 1.5383 2.1650 2.1650 1.0993 1.0993 3.5214 2.8305 2.8305 2.1903 2.1844 2.1844
C3 1.5383 2.5681 3.9432 2.1700 2.1700 2.7883 2.7883 1.0955 1.0965 1.0965 4.7524 4.2625 4.2625
C4 2.5681 1.5383 3.9432 2.7883 2.7883 2.1700 2.1700 4.7524 4.2625 4.2625 1.0955 1.0965 1.0965
H5 1.0993 2.1650 2.1700 2.7883 1.7595 2.5143 3.0688 2.5140 2.5312 3.0860 3.7947 2.6043 3.1462
H6 1.0993 2.1650 2.1700 2.7883 1.7595 3.0688 2.5143 2.5140 3.0860 2.5312 3.7947 3.1462 2.6043
H7 2.1650 1.0993 2.7883 2.1700 2.5143 3.0688 1.7595 3.7947 2.6043 3.1462 2.5140 2.5312 3.0860
H8 2.1650 1.0993 2.7883 2.1700 3.0688 2.5143 1.7595 3.7947 3.1462 2.6043 2.5140 3.0860 2.5312
H9 2.1903 3.5214 1.0955 4.7524 2.5140 2.5140 3.7947 3.7947 1.7720 1.7720 5.6587 4.9465 4.9465
H10 2.1844 2.8305 1.0965 4.2625 2.5312 3.0860 2.6043 3.1462 1.7720 1.7712 4.9465 4.4785 4.8160
H11 2.1844 2.8305 1.0965 4.2625 3.0860 2.5312 3.1462 2.6043 1.7720 1.7712 4.9465 4.8160 4.4785
H12 3.5214 2.1903 4.7524 1.0955 3.7947 3.7947 2.5140 2.5140 5.6587 4.9465 4.9465 1.7720 1.7720
H13 2.8305 2.1844 4.2625 1.0965 2.6043 3.1462 2.5312 3.0860 4.9465 4.4785 4.8160 1.7720 1.7712
H14 2.8305 2.1844 4.2625 1.0965 3.1462 2.6043 3.0860 2.5312 4.9465 4.8160 4.4785 1.7720 1.7712
Maximum atom distance is 5.6587Å 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 113.041 C2 C1 C3 113.041
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.043 C1 C2 H8 109.043
C1 C3 H9 111.421 C1 C3 H11 110.893
C1 C3 H12 30.858 C2 C1 H5 109.043
C2 C1 H6 109.043 C2 C4 H10 17.258
C2 C4 H13 110.893 C2 C4 H14 110.893
C3 C1 H5 109.589 C3 C1 H6 109.589
C4 C2 H7 109.589 C4 C2 H8 109.589
H5 C1 H6 106.312 H7 C2 H8 106.312
H9 C3 H11 107.875 H9 C3 H12 142.279
H10 C4 H13 94.204 H10 C4 H14 114.136
H11 C3 H12 93.742 H13 C4 H14 107.731

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