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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

B2PLYP/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4215 0.6385 0.0000   0.6943 -0.3214 0.0000
C2 0.4215 -0.6385 0.0000   -0.6943 0.3214 0.0000
C3 0.4215 1.9139 0.0000   1.8295 0.7027 0.0000
C4 -0.4215 -1.9139 0.0000   -1.8295 -0.7027 0.0000
H5 -1.0803 0.6344 0.8757   0.7886 -0.9734 0.8757
H6 -1.0803 0.6344 -0.8757   0.7886 -0.9734 -0.8757
H7 1.0803 -0.6344 0.8757   -0.7886 0.9734 0.8757
H8 1.0803 -0.6344 -0.8757   -0.7886 0.9734 -0.8757
H9 -0.2048 2.8088 0.0000   2.8079 0.2171 0.0000
H10 1.0658 1.9603 0.8818   1.7791 1.3467 0.8818
H11 1.0658 1.9603 -0.8818   1.7791 1.3467 -0.8818
H12 0.2048 -2.8088 0.0000   -2.8079 -0.2171 0.0000
H13 -1.0658 -1.9603 0.8818   -1.7791 -1.3467 0.8818
H14 -1.0658 -1.9603 -0.8818   -1.7791 -1.3467 -0.8818
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5301 1.5288 2.5524 1.0958 1.0958 2.1546 2.1546 2.1811 2.1765 2.1765 3.5037 2.8190 2.8190
C2 1.5301 2.5524 1.5288 2.1546 2.1546 1.0958 1.0958 3.5037 2.8190 2.8190 2.1811 2.1765 2.1765
C3 1.5288 2.5524 3.9195 2.1585 2.1585 2.7739 2.7739 1.0923 1.0931 1.0931 4.7277 4.2426 4.2426
C4 2.5524 1.5288 3.9195 2.7739 2.7739 2.1585 2.1585 4.7277 4.2426 4.2426 1.0923 1.0931 1.0931
H5 1.0958 2.1546 2.1585 2.7739 1.7513 2.5055 3.0569 2.5023 2.5227 3.0745 3.7780 2.5948 3.1339
H6 1.0958 2.1546 2.1585 2.7739 1.7513 3.0569 2.5055 2.5023 3.0745 2.5227 3.7780 3.1339 2.5948
H7 2.1546 1.0958 2.7739 2.1585 2.5055 3.0569 1.7513 3.7780 2.5948 3.1339 2.5023 2.5227 3.0745
H8 2.1546 1.0958 2.7739 2.1585 3.0569 2.5055 1.7513 3.7780 3.1339 2.5948 2.5023 3.0745 2.5227
H9 2.1811 3.5037 1.0923 4.7277 2.5023 2.5023 3.7780 3.7780 1.7641 1.7641 5.6325 4.9258 4.9258
H10 2.1765 2.8190 1.0931 4.2426 2.5227 3.0745 2.5948 3.1339 1.7641 1.7636 4.9258 4.4627 4.7985
H11 2.1765 2.8190 1.0931 4.2426 3.0745 2.5227 3.1339 2.5948 1.7641 1.7636 4.9258 4.7985 4.4627
H12 3.5037 2.1811 4.7277 1.0923 3.7780 3.7780 2.5023 2.5023 5.6325 4.9258 4.9258 1.7641 1.7641
H13 2.8190 2.1765 4.2426 1.0931 2.5948 3.1339 2.5227 3.0745 4.9258 4.4627 4.7985 1.7641 1.7636
H14 2.8190 2.1765 4.2426 1.0931 3.1339 2.5948 3.0745 2.5227 4.9258 4.7985 4.4627 1.7641 1.7636
Maximum atom distance is 5.6325Å 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 113.108 C2 C1 C3 113.108
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.154 C1 C2 H8 109.154
C1 C3 H9 111.553 C1 C3 H11 111.129
C1 C3 H12 30.835 C2 C1 H5 109.154
C2 C1 H6 109.154 C2 C4 H10 17.230
C2 C4 H13 111.129 C2 C4 H14 111.129
C3 C1 H5 109.548 C3 C1 H6 109.548
C4 C2 H7 109.548 C4 C2 H8 109.548
H5 C1 H6 106.087 H7 C2 H8 106.087
H9 C3 H11 107.648 H9 C3 H12 142.387
H10 C4 H13 94.461 H10 C4 H14 114.400
H11 C3 H12 93.983 H13 C4 H14 107.545

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