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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

CID/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4314 0.6416 0.0000   0.6988 -0.3307 0.0000
C2 0.4314 -0.6416 0.0000   -0.6988 0.3307 0.0000
C3 0.4314 1.9258 0.0000   1.8398 0.7141 0.0000
C4 -0.4314 -1.9258 0.0000   -1.8398 -0.7141 0.0000
H5 -1.0807 0.6346 0.8816   0.7888 -0.9739 0.8816
H6 -1.0807 0.6346 -0.8816   0.7888 -0.9739 -0.8816
H7 1.0807 -0.6346 0.8816   -0.7888 0.9739 0.8816
H8 1.0807 -0.6346 -0.8816   -0.7888 0.9739 -0.8816
H9 -0.1955 2.8211 0.0000   2.8187 0.2279 0.0000
H10 1.0717 1.9536 0.8859   1.7717 1.3514 0.8859
H11 1.0717 1.9536 -0.8859   1.7717 1.3514 -0.8859
H12 0.1955 -2.8211 0.0000   -2.8187 -0.2279 0.0000
H13 -1.0717 -1.9536 0.8859   -1.7717 -1.3514 0.8859
H14 -1.0717 -1.9536 -0.8859   -1.7717 -1.3514 -0.8859
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5463 1.5471 2.5674 1.0950 1.0950 2.1662 2.1662 2.1922 2.1830 2.1830 3.5190 2.8161 2.8161
C2 1.5463 2.5674 1.5471 2.1662 2.1662 1.0950 1.0950 3.5190 2.8161 2.8161 2.1922 2.1830 2.1830
C3 1.5471 2.5674 3.9470 2.1751 2.1751 2.7847 2.7847 1.0929 1.0935 1.0935 4.7528 4.2537 4.2537
C4 2.5674 1.5471 3.9470 2.7847 2.7847 2.1751 2.1751 4.7528 4.2537 4.2537 1.0929 1.0935 1.0935
H5 1.0950 2.1662 2.1751 2.7847 1.7632 2.5065 3.0646 2.5183 2.5245 3.0817 3.7878 2.5882 3.1342
H6 1.0950 2.1662 2.1751 2.7847 1.7632 3.0646 2.5065 2.5183 3.0817 2.5245 3.7878 3.1342 2.5882
H7 2.1662 1.0950 2.7847 2.1751 2.5065 3.0646 1.7632 3.7878 2.5882 3.1342 2.5183 2.5245 3.0817
H8 2.1662 1.0950 2.7847 2.1751 3.0646 2.5065 1.7632 3.7878 3.1342 2.5882 2.5183 3.0817 2.5245
H9 2.1922 3.5190 1.0929 4.7528 2.5183 2.5183 3.7878 3.7878 1.7729 1.7729 5.6558 4.9346 4.9346
H10 2.1830 2.8161 1.0935 4.2537 2.5245 3.0817 2.5882 3.1342 1.7729 1.7719 4.9346 4.4565 4.7958
H11 2.1830 2.8161 1.0935 4.2537 3.0817 2.5245 3.1342 2.5882 1.7729 1.7719 4.9346 4.7958 4.4565
H12 3.5190 2.1922 4.7528 1.0929 3.7878 3.7878 2.5183 2.5183 5.6558 4.9346 4.9346 1.7729 1.7729
H13 2.8161 2.1830 4.2537 1.0935 2.5882 3.1342 2.5245 3.0817 4.9346 4.4565 4.7958 1.7729 1.7719
H14 2.8161 2.1830 4.2537 1.0935 3.1342 2.5882 3.0817 2.5245 4.9346 4.7958 4.4565 1.7729 1.7719
Maximum atom distance is 5.6558Å 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 112.193 C2 C1 C3 112.193
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.998 C1 C2 H8 108.998
C1 C3 H9 111.109 C1 C3 H11 110.346
C1 C3 H12 31.049 C2 C1 H5 108.998
C2 C1 H6 108.998 C2 C4 H10 17.430
C2 C4 H13 110.346 C2 C4 H14 110.346
C3 C1 H5 109.638 C3 C1 H6 109.638
C4 C2 H7 109.638 C4 C2 H8 109.638
H5 C1 H6 107.247 H7 C2 H8 107.247
H9 C3 H11 108.362 H9 C3 H12 142.158
H10 C4 H13 93.519 H10 C4 H14 113.508
H11 C3 H12 93.123 H13 C4 H14 108.231

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