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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

PBEPBE/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4217 0.6414 0.0000   0.5716 -0.5124 0.0000
C2 0.4217 -0.6414 0.0000   -0.5716 0.5124 0.0000
C3 0.4217 1.9211 0.0000   1.9624 0.1315 0.0000
C4 -0.4217 -1.9211 0.0000   -1.9624 -0.1315 0.0000
H5 -1.0891 0.6358 0.8827   0.4669 -1.1716 0.8827
H6 -1.0891 0.6358 -0.8827   0.4669 -1.1716 -0.8827
H7 1.0891 -0.6358 0.8827   -0.4669 1.1716 0.8827
H8 1.0891 -0.6358 -0.8827   -0.4669 1.1716 -0.8827
H9 -0.2088 2.8252 0.0000   2.7628 -0.6264 0.0000
H10 1.0736 1.9685 0.8891   2.1063 0.7691 0.8891
H11 1.0736 1.9685 -0.8891   2.1063 0.7691 -0.8891
H12 0.2088 -2.8252 0.0000   -2.7628 0.6264 0.0000
H13 -1.0736 -1.9685 0.8891   -2.1063 -0.7691 0.8891
H14 -1.0736 -1.9685 -0.8891   -2.1063 -0.7691 -0.8891
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5353 1.5326 2.5625 1.1067 1.1067 2.1664 2.1664 2.1941 2.1881 2.1881 3.5235 2.8333 2.8333
C2 1.5353 2.5625 1.5326 2.1664 2.1664 1.1067 1.1067 3.5235 2.8333 2.8333 2.1941 2.1881 2.1881
C3 1.5326 2.5625 3.9337 2.1711 2.1711 2.7861 2.7861 1.1022 1.1036 1.1036 4.7511 4.2610 4.2610
C4 2.5625 1.5326 3.9337 2.7861 2.7861 2.1711 2.1711 4.7511 4.2610 4.2610 1.1022 1.1036 1.1036
H5 1.1067 2.1664 2.1711 2.7861 1.7654 2.5223 3.0788 2.5195 2.5404 3.0973 3.8003 2.6044 3.1500
H6 1.1067 2.1664 2.1711 2.7861 1.7654 3.0788 2.5223 2.5195 3.0973 2.5404 3.8003 3.1500 2.6044
H7 2.1664 1.1067 2.7861 2.1711 2.5223 3.0788 1.7654 3.8003 2.6044 3.1500 2.5195 2.5404 3.0973
H8 2.1664 1.1067 2.7861 2.1711 3.0788 2.5223 1.7654 3.8003 3.1500 2.6044 2.5195 3.0973 2.5404
H9 2.1941 3.5235 1.1022 4.7511 2.5195 2.5195 3.8003 3.8003 1.7802 1.7802 5.6658 4.9516 4.9516
H10 2.1881 2.8333 1.1036 4.2610 2.5404 3.0973 2.6044 3.1500 1.7802 1.7782 4.9516 4.4846 4.8243
H11 2.1881 2.8333 1.1036 4.2610 3.0973 2.5404 3.1500 2.6044 1.7802 1.7782 4.9516 4.8243 4.4846
H12 3.5235 2.1941 4.7511 1.1022 3.8003 3.8003 2.5195 2.5195 5.6658 4.9516 4.9516 1.7802 1.7802
H13 2.8333 2.1881 4.2610 1.1036 2.6044 3.1500 2.5404 3.0973 4.9516 4.4846 4.8243 1.7802 1.7782
H14 2.8333 2.1881 4.2610 1.1036 3.1500 2.6044 3.0973 2.5404 4.9516 4.8243 4.4846 1.7802 1.7782
Maximum atom distance is 5.6658Å 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 113.290 C2 C1 C3 113.290
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 111.723 C1 C3 H11 111.162
C1 C3 H12 30.819 C2 C1 H5 109.092
C2 C1 H6 109.092 C2 C4 H10 17.192
C2 C4 H13 111.162 C2 C4 H14 111.162
C3 C1 H5 109.641 C3 C1 H6 109.641
C4 C2 H7 109.641 C4 C2 H8 109.641
H5 C1 H6 105.810 H7 C2 H8 105.810
H9 C3 H11 107.617 H9 C3 H12 142.542
H10 C4 H13 94.499 H10 C4 H14 114.500
H11 C3 H12 93.981 H13 C4 H14 107.354

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