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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

BLYP/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4238 0.6469 0.0000   0.7025 -0.3234 0.0000
C2 0.4238 -0.6469 0.0000   -0.7025 0.3234 0.0000
C3 0.4238 1.9386 0.0000   1.8545 0.7061 0.0000
C4 -0.4238 -1.9386 0.0000   -1.8545 -0.7061 0.0000
H5 -1.0893 0.6435 0.8839   0.7976 -0.9821 0.8839
H6 -1.0893 0.6435 -0.8839   0.7976 -0.9821 -0.8839
H7 1.0893 -0.6435 0.8839   -0.7976 0.9821 0.8839
H8 1.0893 -0.6435 -0.8839   -0.7976 0.9821 -0.8839
H9 -0.2129 2.8390 0.0000   2.8393 0.2097 0.0000
H10 1.0744 1.9888 0.8903   1.8078 1.3570 0.8903
H11 1.0744 1.9888 -0.8903   1.8078 1.3570 -0.8903
H12 0.2129 -2.8390 0.0000   -2.8393 -0.2097 0.0000
H13 -1.0744 -1.9888 0.8903   -1.8078 -1.3570 0.8903
H14 -1.0744 -1.9888 -0.8903   -1.8078 -1.3570 -0.8903
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5467 1.5450 2.5855 1.1064 1.1064 2.1762 2.1762 2.2023 2.1996 2.1996 3.5436 2.8570 2.8570
C2 1.5467 2.5855 1.5450 2.1762 2.1762 1.1064 1.1064 3.5436 2.8570 2.8570 2.2023 2.1996 2.1996
C3 1.5450 2.5855 3.9688 2.1790 2.1790 2.8092 2.8092 1.1028 1.1038 1.1038 4.7823 4.2967 4.2967
C4 2.5855 1.5450 3.9688 2.8092 2.8092 2.1790 2.1790 4.7823 4.2967 4.2967 1.1028 1.1038 1.1038
H5 1.1064 2.1762 2.1790 2.8092 1.7678 2.5304 3.0867 2.5238 2.5478 3.1047 3.8217 2.6323 3.1744
H6 1.1064 2.1762 2.1790 2.8092 1.7678 3.0867 2.5304 2.5238 3.1047 2.5478 3.8217 3.1744 2.6323
H7 2.1762 1.1064 2.8092 2.1790 2.5304 3.0867 1.7678 3.8217 2.6323 3.1744 2.5238 2.5478 3.1047
H8 2.1762 1.1064 2.8092 2.1790 3.0867 2.5304 1.7678 3.8217 3.1744 2.6323 2.5238 3.1047 2.5478
H9 2.2023 3.5436 1.1028 4.7823 2.5238 2.5238 3.8217 3.8217 1.7812 1.7812 5.6940 4.9842 4.9842
H10 2.1996 2.8570 1.1038 4.2967 2.5478 3.1047 2.6323 3.1744 1.7812 1.7805 4.9842 4.5209 4.8589
H11 2.1996 2.8570 1.1038 4.2967 3.1047 2.5478 3.1744 2.6323 1.7812 1.7805 4.9842 4.8589 4.5209
H12 3.5436 2.2023 4.7823 1.1028 3.8217 3.8217 2.5238 2.5238 5.6940 4.9842 4.9842 1.7812 1.7812
H13 2.8570 2.1996 4.2967 1.1038 2.6323 3.1744 2.5478 3.1047 4.9842 4.5209 4.8589 1.7812 1.7805
H14 2.8570 2.1996 4.2967 1.1038 3.1744 2.6323 3.1047 2.5478 4.9842 4.8589 4.5209 1.7812 1.7805
Maximum atom distance is 5.6940Å 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 113.494 C2 C1 C3 113.494
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.092 C1 C2 H8 109.092
C1 C3 H9 111.462 C1 C3 H11 111.183
C1 C3 H12 30.745 C2 C1 H5 109.092
C2 C1 H6 109.092 C2 C4 H10 17.156
C2 C4 H13 111.183 C2 C4 H14 111.183
C3 C1 H5 109.422 C3 C1 H6 109.422
C4 C2 H7 109.422 C4 C2 H8 109.422
H5 C1 H6 106.048 H7 C2 H8 106.048
H9 C3 H11 107.651 H9 C3 H12 142.207
H10 C4 H13 94.585 H10 C4 H14 114.467
H11 C3 H12 94.093 H13 C4 H14 107.520

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