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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

B3LYP/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4215 0.6407 0.0000   0.6971 -0.3196 0.0000
C2 0.4215 -0.6407 0.0000   -0.6971 0.3196 0.0000
C3 0.4215 1.9196 0.0000   1.8336 0.7075 0.0000
C4 -0.4215 -1.9196 0.0000   -1.8336 -0.7075 0.0000
H5 -1.0827 0.6371 0.8773   0.7937 -0.9737 0.8773
H6 -1.0827 0.6371 -0.8773   0.7937 -0.9737 -0.8773
H7 1.0827 -0.6371 0.8773   -0.7937 0.9737 0.8773
H8 1.0827 -0.6371 -0.8773   -0.7937 0.9737 -0.8773
H9 -0.2080 2.8154 0.0000   2.8145 0.2209 0.0000
H10 1.0679 1.9673 0.8837   1.7828 1.3537 0.8837
H11 1.0679 1.9673 -0.8837   1.7828 1.3537 -0.8837
H12 0.2080 -2.8154 0.0000   -2.8145 -0.2209 0.0000
H13 -1.0679 -1.9673 0.8837   -1.7828 -1.3537 0.8837
H14 -1.0679 -1.9673 -0.8837   -1.7828 -1.3537 -0.8837
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5338 1.5318 2.5603 1.0986 1.0986 2.1598 2.1598 2.1852 2.1816 2.1816 3.5130 2.8286 2.8286
C2 1.5338 2.5603 1.5318 2.1598 2.1598 1.0986 1.0986 3.5130 2.8286 2.8286 2.1852 2.1816 2.1816
C3 1.5318 2.5603 3.9307 2.1627 2.1627 2.7827 2.7827 1.0949 1.0960 1.0960 4.7399 4.2553 4.2553
C4 2.5603 1.5318 3.9307 2.7827 2.7827 2.1627 2.1627 4.7399 4.2553 4.2553 1.0949 1.0960 1.0960
H5 1.0986 2.1598 2.1627 2.7827 1.7547 2.5124 3.0645 2.5060 2.5288 3.0816 3.7889 2.6045 3.1440
H6 1.0986 2.1598 2.1627 2.7827 1.7547 3.0645 2.5124 2.5060 3.0816 2.5288 3.7889 3.1440 2.6045
H7 2.1598 1.0986 2.7827 2.1627 2.5124 3.0645 1.7547 3.7889 2.6045 3.1440 2.5060 2.5288 3.0816
H8 2.1598 1.0986 2.7827 2.1627 3.0645 2.5124 1.7547 3.7889 3.1440 2.6045 2.5060 3.0816 2.5288
H9 2.1852 3.5130 1.0949 4.7399 2.5060 2.5060 3.7889 3.7889 1.7687 1.7687 5.6462 4.9392 4.9392
H10 2.1816 2.8286 1.0960 4.2553 2.5288 3.0816 2.6045 3.1440 1.7687 1.7675 4.9392 4.4770 4.8133
H11 2.1816 2.8286 1.0960 4.2553 3.0816 2.5288 3.1440 2.6045 1.7687 1.7675 4.9392 4.8133 4.4770
H12 3.5130 2.1852 4.7399 1.0949 3.7889 3.7889 2.5060 2.5060 5.6462 4.9392 4.9392 1.7687 1.7687
H13 2.8286 2.1816 4.2553 1.0960 2.6045 3.1440 2.5288 3.0816 4.9392 4.4770 4.8133 1.7687 1.7675
H14 2.8286 2.1816 4.2553 1.0960 3.1440 2.6045 3.0816 2.5288 4.9392 4.8133 4.4770 1.7687 1.7675
Maximum atom distance is 5.6462Å 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 113.269 C2 C1 C3 113.269
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.149 C1 C2 H8 109.149
C1 C3 H9 111.512 C1 C3 H11 111.159
C1 C3 H12 30.809 C2 C1 H5 109.149
C2 C1 H6 109.149 C2 C4 H10 17.198
C2 C4 H13 111.159 C2 C4 H14 111.159
C3 C1 H5 109.511 C3 C1 H6 109.511
C4 C2 H7 109.511 C4 C2 H8 109.511
H5 C1 H6 105.992 H7 C2 H8 105.992
H9 C3 H11 107.669 H9 C3 H12 142.321
H10 C4 H13 94.517 H10 C4 H14 114.437
H11 C3 H12 94.018 H13 C4 H14 107.482

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