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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

CISD/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4317 0.6418 0.0000   0.6991 -0.3310 0.0000
C2 0.4317 -0.6418 0.0000   -0.6991 0.3310 0.0000
C3 0.4317 1.9265 0.0000   1.8404 0.7146 0.0000
C4 -0.4317 -1.9265 0.0000   -1.8404 -0.7146 0.0000
H5 -1.0811 0.6348 0.8819   0.7891 -0.9742 0.8819
H6 -1.0811 0.6348 -0.8819   0.7891 -0.9742 -0.8819
H7 1.0811 -0.6348 0.8819   -0.7891 0.9742 0.8819
H8 1.0811 -0.6348 -0.8819   -0.7891 0.9742 -0.8819
H9 -0.1951 2.8222 0.0000   2.8197 0.2286 0.0000
H10 1.0722 1.9541 0.8862   1.7721 1.3520 0.8862
H11 1.0722 1.9541 -0.8862   1.7721 1.3520 -0.8862
H12 0.1951 -2.8222 0.0000   -2.8197 -0.2286 0.0000
H13 -1.0722 -1.9541 0.8862   -1.7721 -1.3520 0.8862
H14 -1.0722 -1.9541 -0.8862   -1.7721 -1.3520 -0.8862
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5470 1.5478 2.5683 1.0952 1.0952 2.1670 2.1670 2.1932 2.1838 2.1838 3.5203 2.8168 2.8168
C2 1.5470 2.5683 1.5478 2.1670 2.1670 1.0952 1.0952 3.5203 2.8168 2.8168 2.1932 2.1838 2.1838
C3 1.5478 2.5683 3.9485 2.1760 2.1760 2.7856 2.7856 1.0932 1.0938 1.0938 4.7546 4.2551 4.2551
C4 2.5683 1.5478 3.9485 2.7856 2.7856 2.1760 2.1760 4.7546 4.2551 4.2551 1.0932 1.0938 1.0938
H5 1.0952 2.1670 2.1760 2.7856 1.7638 2.5074 3.0656 2.5194 2.5254 3.0828 3.7891 2.5889 3.1350
H6 1.0952 2.1670 2.1760 2.7856 1.7638 3.0656 2.5074 2.5194 3.0828 2.5254 3.7891 3.1350 2.5889
H7 2.1670 1.0952 2.7856 2.1760 2.5074 3.0656 1.7638 3.7891 2.5889 3.1350 2.5194 2.5254 3.0828
H8 2.1670 1.0952 2.7856 2.1760 3.0656 2.5074 1.7638 3.7891 3.1350 2.5889 2.5194 3.0828 2.5254
H9 2.1932 3.5203 1.0932 4.7546 2.5194 2.5194 3.7891 3.7891 1.7734 1.7734 5.6579 4.9364 4.9364
H10 2.1838 2.8168 1.0938 4.2551 2.5254 3.0828 2.5889 3.1350 1.7734 1.7723 4.9364 4.4579 4.7973
H11 2.1838 2.8168 1.0938 4.2551 3.0828 2.5254 3.1350 2.5889 1.7734 1.7723 4.9364 4.7973 4.4579
H12 3.5203 2.1932 4.7546 1.0932 3.7891 3.7891 2.5194 2.5194 5.6579 4.9364 4.9364 1.7734 1.7734
H13 2.8168 2.1838 4.2551 1.0938 2.5889 3.1350 2.5254 3.0828 4.9364 4.4579 4.7973 1.7734 1.7723
H14 2.8168 2.1838 4.2551 1.0938 3.1350 2.5889 3.0828 2.5254 4.9364 4.7973 4.4579 1.7734 1.7723
Maximum atom distance is 5.6579Å 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 112.172 C2 C1 C3 112.172
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.001 C1 C2 H8 109.001
C1 C3 H9 111.115 C1 C3 H11 110.343
C1 C3 H12 31.051 C2 C1 H5 109.001
C2 C1 H6 109.001 C2 C4 H10 17.433
C2 C4 H13 110.343 C2 C4 H14 110.343
C3 C1 H5 109.640 C3 C1 H6 109.640
C4 C2 H7 109.640 C4 C2 H8 109.640
H5 C1 H6 107.259 H7 C2 H8 107.259
H9 C3 H11 108.362 H9 C3 H12 142.166
H10 C4 H13 93.515 H10 C4 H14 113.501
H11 C3 H12 93.118 H13 C4 H14 108.230

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