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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

HSEh1PBE/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4193 0.6361 0.0000   0.6915 -0.3197 0.0000
C2 0.4193 -0.6361 0.0000   -0.6915 0.3197 0.0000
C3 0.4193 1.9055 0.0000   1.8217 0.6988 0.0000
C4 -0.4193 -1.9055 0.0000   -1.8217 -0.6988 0.0000
H5 -1.0816 0.6313 0.8752   0.7856 -0.9754 0.8752
H6 -1.0816 0.6313 -0.8752   0.7856 -0.9754 -0.8752
H7 1.0816 -0.6313 0.8752   -0.7856 0.9754 0.8752
H8 1.0816 -0.6313 -0.8752   -0.7856 0.9754 -0.8752
H9 -0.2050 2.8033 0.0000   2.8025 0.2154 0.0000
H10 1.0661 1.9542 0.8819   1.7733 1.3456 0.8819
H11 1.0661 1.9542 -0.8819   1.7733 1.3456 -0.8819
H12 0.2050 -2.8033 0.0000   -2.8025 -0.2154 0.0000
H13 -1.0661 -1.9542 0.8819   -1.7733 -1.3456 0.8819
H14 -1.0661 -1.9542 -0.8819   -1.7733 -1.3456 -0.8819
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5236 1.5214 2.5416 1.0976 1.0976 2.1506 2.1506 2.1778 2.1729 2.1729 3.4956 2.8117 2.8117
C2 1.5236 2.5416 1.5214 2.1506 2.1506 1.0976 1.0976 3.4956 2.8117 2.8117 2.1778 2.1729 2.1729
C3 1.5214 2.5416 3.9022 2.1546 2.1546 2.7641 2.7641 1.0935 1.0948 1.0948 4.7137 4.2286 4.2286
C4 2.5416 1.5214 3.9022 2.7641 2.7641 2.1546 2.1546 4.7137 4.2286 4.2286 1.0935 1.0948 1.0948
H5 1.0976 2.1506 2.1546 2.7641 1.7505 2.5048 3.0558 2.5004 2.5225 3.0741 3.7707 2.5855 3.1261
H6 1.0976 2.1506 2.1546 2.7641 1.7505 3.0558 2.5048 2.5004 3.0741 2.5225 3.7707 3.1261 2.5855
H7 2.1506 1.0976 2.7641 2.1546 2.5048 3.0558 1.7505 3.7707 2.5855 3.1261 2.5004 2.5225 3.0741
H8 2.1506 1.0976 2.7641 2.1546 3.0558 2.5048 1.7505 3.7707 3.1261 2.5855 2.5004 3.0741 2.5225
H9 2.1778 3.4956 1.0935 4.7137 2.5004 2.5004 3.7707 3.7707 1.7648 1.7648 5.6216 4.9146 4.9146
H10 2.1729 2.8117 1.0948 4.2286 2.5225 3.0741 2.5855 3.1261 1.7648 1.7638 4.9146 4.4521 4.7888
H11 2.1729 2.8117 1.0948 4.2286 3.0741 2.5225 3.1261 2.5855 1.7648 1.7638 4.9146 4.7888 4.4521
H12 3.4956 2.1778 4.7137 1.0935 3.7707 3.7707 2.5004 2.5004 5.6216 4.9146 4.9146 1.7648 1.7648
H13 2.8117 2.1729 4.2286 1.0948 2.5855 3.1261 2.5225 3.0741 4.9146 4.4521 4.7888 1.7648 1.7638
H14 2.8117 2.1729 4.2286 1.0948 3.1261 2.5855 3.0741 2.5225 4.9146 4.7888 4.4521 1.7648 1.7638
Maximum atom distance is 5.6216Å 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 113.162 C2 C1 C3 113.162
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.177 C1 C2 H8 109.177
C1 C3 H9 111.740 C1 C3 H11 111.269
C1 C3 H12 30.842 C2 C1 H5 109.177
C2 C1 H6 109.177 C2 C4 H10 17.215
C2 C4 H13 111.269 C2 C4 H14 111.269
C3 C1 H5 109.647 C3 C1 H6 109.647
C4 C2 H7 109.647 C4 C2 H8 109.647
H5 C1 H6 105.763 H7 C2 H8 105.763
H9 C3 H11 107.506 H9 C3 H12 142.582
H10 C4 H13 94.595 H10 C4 H14 114.591
H11 C3 H12 94.087 H13 C4 H14 107.330

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