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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

MP2/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4214 0.6360 0.0000   0.5659 -0.5118 0.0000
C2 0.4214 -0.6360 0.0000   -0.5659 0.5118 0.0000
C3 0.4214 1.9078 0.0000   1.9493 0.1314 0.0000
C4 -0.4214 -1.9078 0.0000   -1.9493 -0.1314 0.0000
H5 -1.0761 0.6295 0.8765   0.4615 -1.1582 0.8765
H6 -1.0761 0.6295 -0.8765   0.4615 -1.1582 -0.8765
H7 1.0761 -0.6295 0.8765   -0.4615 1.1582 0.8765
H8 1.0761 -0.6295 -0.8765   -0.4615 1.1582 -0.8765
H9 -0.2034 2.8014 0.0000   2.7395 -0.6200 0.0000
H10 1.0630 1.9465 0.8817   2.0835 0.7599 0.8817
H11 1.0630 1.9465 -0.8817   2.0835 0.7599 -0.8817
H12 0.2034 -2.8014 0.0000   -2.7395 0.6200 0.0000
H13 -1.0630 -1.9465 0.8817   -2.0835 -0.7599 0.8817
H14 -1.0630 -1.9465 -0.8817   -2.0835 -0.7599 -0.8817
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5259 1.5257 2.5438 1.0940 1.0940 2.1477 2.1477 2.1763 2.1675 2.1675 3.4937 2.8033 2.8033
C2 1.5259 2.5438 1.5257 2.1477 2.1477 1.0940 1.0940 3.4937 2.8033 2.8033 2.1763 2.1675 2.1675
C3 1.5257 2.5438 3.9075 2.1552 2.1552 2.7631 2.7631 1.0904 1.0911 1.0911 4.7142 4.2233 4.2233
C4 2.5438 1.5257 3.9075 2.7631 2.7631 2.1552 2.1552 4.7142 4.2233 4.2233 1.0904 1.0911 1.0911
H5 1.0940 2.1477 2.1552 2.7631 1.7530 2.4935 3.0480 2.4994 2.5120 3.0661 3.7652 2.5760 3.1188
H6 1.0940 2.1477 2.1552 2.7631 1.7530 3.0480 2.4935 2.4994 3.0661 2.5120 3.7652 3.1188 2.5760
H7 2.1477 1.0940 2.7631 2.1552 2.4935 3.0480 1.7530 3.7652 2.5760 3.1188 2.4994 2.5120 3.0661
H8 2.1477 1.0940 2.7631 2.1552 3.0480 2.4935 1.7530 3.7652 3.1188 2.5760 2.4994 3.0661 2.5120
H9 2.1763 3.4937 1.0904 4.7142 2.4994 2.4994 3.7652 3.7652 1.7640 1.7640 5.6175 4.9049 4.9049
H10 2.1675 2.8033 1.0911 4.2233 2.5120 3.0661 2.5760 3.1188 1.7640 1.7634 4.9049 4.4356 4.7733
H11 2.1675 2.8033 1.0911 4.2233 3.0661 2.5120 3.1188 2.5760 1.7640 1.7634 4.9049 4.7733 4.4356
H12 3.4937 2.1763 4.7142 1.0904 3.7652 3.7652 2.4994 2.4994 5.6175 4.9049 4.9049 1.7640 1.7640
H13 2.8033 2.1675 4.2233 1.0911 2.5760 3.1188 2.5120 3.0661 4.9049 4.4356 4.7733 1.7640 1.7634
H14 2.8033 2.1675 4.2233 1.0911 3.1188 2.5760 3.0661 2.5120 4.9049 4.7733 4.4356 1.7640 1.7634
Maximum atom distance is 5.6175Å 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 112.940 C2 C1 C3 112.940
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 111.507 C1 C3 H11 110.756
C1 C3 H12 30.883 C2 C1 H5 109.001
C2 C1 H6 109.001 C2 C4 H10 17.275
C2 C4 H13 110.756 C2 C4 H14 110.756
C3 C1 H5 109.606 C3 C1 H6 109.606
C4 C2 H7 109.606 C4 C2 H8 109.606
H5 C1 H6 106.480 H7 C2 H8 106.480
H9 C3 H11 107.930 H9 C3 H12 142.389
H10 C4 H13 94.033 H10 C4 H14 114.063
H11 C3 H12 93.590 H13 C4 H14 107.818

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