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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=FULL/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4216 0.6354 0.0000   0.5658 -0.5111 0.0000
C2 0.4216 -0.6354 0.0000   -0.5658 0.5111 0.0000
C3 0.4216 1.9056 0.0000   1.9471 0.1343 0.0000
C4 -0.4216 -1.9056 0.0000   -1.9471 -0.1343 0.0000
H5 -1.0797 0.6294 0.8776   0.4624 -1.1611 0.8776
H6 -1.0797 0.6294 -0.8776   0.4624 -1.1611 -0.8776
H7 1.0797 -0.6294 0.8776   -0.4624 1.1611 0.8776
H8 1.0797 -0.6294 -0.8776   -0.4624 1.1611 -0.8776
H9 -0.2040 2.8026 0.0000   2.7414 -0.6173 0.0000
H10 1.0655 1.9456 0.8836   2.0821 0.7653 0.8836
H11 1.0655 1.9456 -0.8836   2.0821 0.7653 -0.8836
H12 0.2040 -2.8026 0.0000   -2.7414 0.6173 0.0000
H13 -1.0655 -1.9456 0.8836   -2.0821 -0.7653 0.8836
H14 -1.0655 -1.9456 -0.8836   -2.0821 -0.7653 -0.8836
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5250 1.5246 2.5410 1.0970 1.0970 2.1503 2.1503 2.1781 2.1700 2.1700 3.4944 2.8030 2.8030
C2 1.5250 2.5410 1.5246 2.1503 2.1503 1.0970 1.0970 3.4944 2.8030 2.8030 2.1781 2.1700 2.1700
C3 1.5246 2.5410 3.9034 2.1570 2.1570 2.7622 2.7622 1.0936 1.0941 1.0941 4.7133 4.2218 4.2218
C4 2.5410 1.5246 3.9034 2.7622 2.7622 2.1570 2.1570 4.7133 4.2218 4.2218 1.0936 1.0941 1.0941
H5 1.0970 2.1503 2.1570 2.7622 1.7552 2.4996 3.0543 2.5020 2.5168 3.0719 3.7679 2.5750 3.1197
H6 1.0970 2.1503 2.1570 2.7622 1.7552 3.0543 2.4996 2.5020 3.0719 2.5168 3.7679 3.1197 2.5750
H7 2.1503 1.0970 2.7622 2.1570 2.4996 3.0543 1.7552 3.7679 2.5750 3.1197 2.5020 2.5168 3.0719
H8 2.1503 1.0970 2.7622 2.1570 3.0543 2.4996 1.7552 3.7679 3.1197 2.5750 2.5020 3.0719 2.5168
H9 2.1781 3.4944 1.0936 4.7133 2.5020 2.5020 3.7679 3.7679 1.7683 1.7683 5.6200 4.9059 4.9059
H10 2.1700 2.8030 1.0941 4.2218 2.5168 3.0719 2.5750 3.1197 1.7683 1.7673 4.9059 4.4365 4.7755
H11 2.1700 2.8030 1.0941 4.2218 3.0719 2.5168 3.1197 2.5750 1.7683 1.7673 4.9059 4.7755 4.4365
H12 3.4944 2.1781 4.7133 1.0936 3.7679 3.7679 2.5020 2.5020 5.6200 4.9059 4.9059 1.7683 1.7683
H13 2.8030 2.1700 4.2218 1.0941 2.5750 3.1197 2.5168 3.0719 4.9059 4.4365 4.7755 1.7683 1.7673
H14 2.8030 2.1700 4.2218 1.0941 3.1197 2.5750 3.0719 2.5168 4.9059 4.7755 4.4365 1.7683 1.7673
Maximum atom distance is 5.6200Å 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 112.862 C2 C1 C3 112.862
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.098 C1 C2 H8 109.098
C1 C3 H9 111.535 C1 C3 H11 110.849
C1 C3 H12 30.928 C2 C1 H5 109.098
C2 C1 H6 109.098 C2 C4 H10 17.289
C2 C4 H13 110.849 C2 C4 H14 110.849
C3 C1 H5 109.652 C3 C1 H6 109.652
C4 C2 H7 109.652 C4 C2 H8 109.652
H5 C1 H6 106.260 H7 C2 H8 106.260
H9 C3 H11 107.862 H9 C3 H12 142.463
H10 C4 H13 94.105 H10 C4 H14 114.183
H11 C3 H12 93.649 H13 C4 H14 107.728

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