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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

HSEh1PBE/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4291 0.6368 0.0000   0.5639 -0.5212 0.0000
C2 0.4291 -0.6368 0.0000   -0.5639 0.5212 0.0000
C3 0.4291 1.9095 0.0000   1.9526 0.1328 0.0000
C4 -0.4291 -1.9095 0.0000   -1.9526 -0.1328 0.0000
H5 -1.0822 0.6287 0.8837   0.4563 -1.1654 0.8837
H6 -1.0822 0.6287 -0.8837   0.4563 -1.1654 -0.8837
H7 1.0822 -0.6287 0.8837   -0.4563 1.1654 0.8837
H8 1.0822 -0.6287 -0.8837   -0.4563 1.1654 -0.8837
H9 -0.1939 2.8110 0.0000   2.7485 -0.6203 0.0000
H10 1.0729 1.9375 0.8875   2.0784 0.7649 0.8875
H11 1.0729 1.9375 -0.8875   2.0784 0.7649 -0.8875
H12 0.1939 -2.8110 0.0000   -2.7485 0.6203 0.0000
H13 -1.0729 -1.9375 0.8875   -2.0784 -0.7649 0.8875
H14 -1.0729 -1.9375 -0.8875   -2.0784 -0.7649 -0.8875
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5358 1.5350 2.5464 1.0989 1.0989 2.1602 2.1602 2.1868 2.1760 2.1760 3.5036 2.7980 2.7980
C2 1.5358 2.5464 1.5350 2.1602 2.1602 1.0989 1.0989 3.5036 2.7980 2.7980 2.1868 2.1760 2.1760
C3 1.5350 2.5464 3.9143 2.1692 2.1692 2.7659 2.7659 1.0958 1.0968 1.0968 4.7264 4.2241 4.2241
C4 2.5464 1.5350 3.9143 2.7659 2.7659 2.1692 2.1692 4.7264 4.2241 4.2241 1.0958 1.0968 1.0968
H5 1.0989 2.1602 2.1692 2.7659 1.7674 2.5031 3.0642 2.5164 2.5214 3.0813 3.7737 2.5661 3.1180
H6 1.0989 2.1602 2.1692 2.7659 1.7674 3.0642 2.5031 2.5164 3.0813 2.5214 3.7737 3.1180 2.5661
H7 2.1602 1.0989 2.7659 2.1692 2.5031 3.0642 1.7674 3.7737 2.5661 3.1180 2.5164 2.5214 3.0813
H8 2.1602 1.0989 2.7659 2.1692 3.0642 2.5031 1.7674 3.7737 3.1180 2.5661 2.5164 3.0813 2.5214
H9 2.1868 3.5036 1.0958 4.7264 2.5164 2.5164 3.7737 3.7737 1.7764 1.7764 5.6353 4.9100 4.9100
H10 2.1760 2.7980 1.0968 4.2241 2.5214 3.0813 2.5661 3.1180 1.7764 1.7749 4.9100 4.4294 4.7718
H11 2.1760 2.7980 1.0968 4.2241 3.0813 2.5214 3.1180 2.5661 1.7764 1.7749 4.9100 4.7718 4.4294
H12 3.5036 2.1868 4.7264 1.0958 3.7737 3.7737 2.5164 2.5164 5.6353 4.9100 4.9100 1.7764 1.7764
H13 2.7980 2.1760 4.2241 1.0968 2.5661 3.1180 2.5214 3.0813 4.9100 4.4294 4.7718 1.7764 1.7749
H14 2.7980 2.1760 4.2241 1.0968 3.1180 2.5661 3.0813 2.5214 4.9100 4.7718 4.4294 1.7764 1.7749
Maximum atom distance is 5.6353Å 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 112.038 C2 C1 C3 112.038
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.023 C1 C2 H8 109.023
C1 C3 H9 111.359 C1 C3 H11 110.444
C1 C3 H12 31.139 C2 C1 H5 109.023
C2 C1 H6 109.023 C2 C4 H10 17.466
C2 C4 H13 110.444 C2 C4 H14 110.444
C3 C1 H5 109.782 C3 C1 H6 109.782
C4 C2 H7 109.782 C4 C2 H8 109.782
H5 C1 H6 107.061 H7 C2 H8 107.061
H9 C3 H11 108.229 H9 C3 H12 142.499
H10 C4 H13 93.550 H10 C4 H14 113.698
H11 C3 H12 93.132 H13 C4 H14 108.030

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