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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/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4216 0.6412 0.0000   0.5716 -0.5120 0.0000
C2 0.4216 -0.6412 0.0000   -0.5716 0.5120 0.0000
C3 0.4216 1.9217 0.0000   1.9630 0.1319 0.0000
C4 -0.4216 -1.9217 0.0000   -1.9630 -0.1319 0.0000
H5 -1.0823 0.6376 0.8782   0.4700 -1.1649 0.8782
H6 -1.0823 0.6376 -0.8782   0.4700 -1.1649 -0.8782
H7 1.0823 -0.6376 0.8782   -0.4700 1.1649 0.8782
H8 1.0823 -0.6376 -0.8782   -0.4700 1.1649 -0.8782
H9 -0.2094 2.8173 0.0000   2.7551 -0.6249 0.0000
H10 1.0679 1.9696 0.8846   2.1062 0.7639 0.8846
H11 1.0679 1.9696 -0.8846   2.1062 0.7639 -0.8846
H12 0.2094 -2.8173 0.0000   -2.7551 0.6249 0.0000
H13 -1.0679 -1.9696 0.8846   -2.1062 -0.7639 0.8846
H14 -1.0679 -1.9696 -0.8846   -2.1062 -0.7639 -0.8846
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5347 1.5332 2.5629 1.0990 1.0990 2.1606 2.1606 2.1864 2.1831 2.1831 3.5156 2.8313 2.8313
C2 1.5347 2.5629 1.5332 2.1606 2.1606 1.0990 1.0990 3.5156 2.8313 2.8313 2.1864 2.1831 2.1831
C3 1.5332 2.5629 3.9349 2.1638 2.1638 2.7853 2.7853 1.0955 1.0966 1.0966 4.7438 4.2595 4.2595
C4 2.5629 1.5332 3.9349 2.7853 2.7853 2.1638 2.1638 4.7438 4.2595 4.2595 1.0955 1.0966 1.0966
H5 1.0990 2.1606 2.1638 2.7853 1.7565 2.5122 3.0654 2.5069 2.5293 3.0830 3.7916 2.6073 3.1473
H6 1.0990 2.1606 2.1638 2.7853 1.7565 3.0654 2.5122 2.5069 3.0830 2.5293 3.7916 3.1473 2.6073
H7 2.1606 1.0990 2.7853 2.1638 2.5122 3.0654 1.7565 3.7916 2.6073 3.1473 2.5069 2.5293 3.0830
H8 2.1606 1.0990 2.7853 2.1638 3.0654 2.5122 1.7565 3.7916 3.1473 2.6073 2.5069 3.0830 2.5293
H9 2.1864 3.5156 1.0955 4.7438 2.5069 2.5069 3.7916 3.7916 1.7699 1.7699 5.6502 4.9431 4.9431
H10 2.1831 2.8313 1.0966 4.2595 2.5293 3.0830 2.6073 3.1473 1.7699 1.7692 4.9431 4.4810 4.8176
H11 2.1831 2.8313 1.0966 4.2595 3.0830 2.5293 3.1473 2.6073 1.7699 1.7692 4.9431 4.8176 4.4810
H12 3.5156 2.1864 4.7438 1.0955 3.7916 3.7916 2.5069 2.5069 5.6502 4.9431 4.9431 1.7699 1.7699
H13 2.8313 2.1831 4.2595 1.0966 2.6073 3.1473 2.5293 3.0830 4.9431 4.4810 4.8176 1.7699 1.7692
H14 2.8313 2.1831 4.2595 1.0966 3.1473 2.6073 3.0830 2.5293 4.9431 4.8176 4.4810 1.7699 1.7692
Maximum atom distance is 5.6502Å 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 113.314 C2 C1 C3 113.314
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.120 C1 C2 H8 109.120
C1 C3 H9 111.471 C1 C3 H11 111.136
C1 C3 H12 30.798 C2 C1 H5 109.120
C2 C1 H6 109.120 C2 C4 H10 17.192
C2 C4 H13 111.136 C2 C4 H14 111.136
C3 C1 H5 109.471 C3 C1 H6 109.471
C4 C2 H7 109.471 C4 C2 H8 109.471
H5 C1 H6 106.091 H7 C2 H8 106.091
H9 C3 H11 107.683 H9 C3 H12 142.269
H10 C4 H13 94.500 H10 C4 H14 114.426
H11 C3 H12 94.014 H13 C4 H14 107.546

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