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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

MP2/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4222 0.6367 0.0000   0.5663 0.5128 0.0000
C2 -0.4222 -0.6367 0.0000   -0.5663 -0.5128 0.0000
C3 -0.4222 1.9101 0.0000   1.9518 -0.1313 0.0000
C4 0.4222 -1.9101 0.0000   -1.9518 0.1313 0.0000
H5 1.0799 0.6299 0.8778   0.4611 1.1620 0.8778
H6 1.0799 0.6299 -0.8778   0.4611 1.1620 -0.8778
H7 -1.0799 -0.6299 0.8778   -0.4611 -1.1620 0.8778
H8 -1.0799 -0.6299 -0.8778   -0.4611 -1.1620 -0.8778
H9 0.2028 2.8070 0.0000   2.7450 0.6210 0.0000
H10 -0.2028 -2.8070 0.0000   -2.7450 -0.6210 0.0000
H11 -1.0660 1.9514 -0.8832   2.0891 -0.7617 -0.8832
H12 -1.0660 1.9514 0.8832   2.0891 -0.7617 0.8832
H13 1.0660 -1.9514 -0.8832   -2.0891 0.7617 -0.8832
H14 1.0660 -1.9514 0.8832   -2.0891 0.7617 0.8832
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5278 1.5279 2.5468 1.0969 1.0969 2.1519 2.1519 2.1814 3.4999 2.1734 2.1734 2.8095 2.8095
C2 1.5278 2.5468 1.5279 2.1519 2.1519 1.0969 1.0969 3.4999 2.1814 2.8095 2.8095 2.1734 2.1734
C3 1.5279 2.5468 3.9124 2.1600 2.1600 2.7667 2.7667 1.0931 4.7222 1.0938 1.0938 4.2316 4.2316
C4 2.5468 1.5279 3.9124 2.7667 2.7667 2.1600 2.1600 4.7222 1.0931 4.2316 4.2316 1.0938 1.0938
H5 1.0969 2.1519 2.1600 2.7667 1.7556 2.5003 3.0551 2.5059 3.7720 3.0745 2.5202 3.1249 2.5814
H6 1.0969 2.1519 2.1600 2.7667 1.7556 3.0551 2.5003 2.5059 3.7720 2.5202 3.0745 2.5814 3.1249
H7 2.1519 1.0969 2.7667 2.1600 2.5003 3.0551 1.7556 3.7720 2.5059 3.1249 2.5814 3.0745 2.5202
H8 2.1519 1.0969 2.7667 2.1600 3.0551 2.5003 1.7556 3.7720 2.5059 2.5814 3.1249 2.5202 3.0745
H9 2.1814 3.4999 1.0931 4.7222 2.5059 2.5059 3.7720 3.7720 5.6286 1.7669 1.7669 4.9161 4.9161
H10 3.4999 2.1814 4.7222 1.0931 3.7720 3.7720 2.5059 2.5059 5.6286 4.9161 4.9161 1.7669 1.7669
H11 2.1734 2.8095 1.0938 4.2316 3.0745 2.5202 3.1249 2.5814 1.7669 4.9161 1.7665 4.4473 4.7853
H12 2.1734 2.8095 1.0938 4.2316 2.5202 3.0745 2.5814 3.1249 1.7669 4.9161 1.7665 4.7853 4.4473
H13 2.8095 2.1734 4.2316 1.0938 3.1249 2.5814 3.0745 2.5202 4.9161 1.7669 4.4473 4.7853 1.7665
H14 2.8095 2.1734 4.2316 1.0938 2.5814 3.1249 2.5202 3.0745 4.9161 1.7669 4.7853 4.4473 1.7665
Maximum atom distance is 5.6286Å between atoms H9 and H10.
picture of Butane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 112.908 C2 C1 C3 112.908
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.040 C1 C2 H8 109.040
C1 C3 H9 111.587 C1 C3 H11 110.903
C1 C3 H12 110.903 C2 C1 H5 109.040
C2 C1 H6 109.040 C2 C4 H10 111.587
C2 C4 H13 110.903 C2 C4 H14 110.903
C3 C1 H5 109.662 C3 C1 H6 109.662
C4 C2 H7 109.662 C4 C2 H8 109.662
H5 C1 H6 106.311 H7 C2 H8 106.311
H9 C3 H11 107.790 H9 C3 H12 107.790
H10 C4 H13 107.790 H10 C4 H14 107.790
H11 C3 H12 107.703 H13 C4 H14 107.703

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