return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H14 (Butane, 2,3-dimethyl-) 1Ag C2H

1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N

CCD/6-31G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7823 0.0000   0.0000 -0.0000 0.7823
C2 0.0000 -0.7823 0.0000   -0.0000 0.0000 -0.7823
H3 -1.0619 1.1059 0.0000   0.4474 -0.9630 1.1059
H4 1.0619 -1.1059 0.0000   -0.4474 0.9630 -1.1059
C5 0.6789 1.3685 1.2693   0.8651 1.1504 1.3685
C6 0.6789 1.3685 -1.2693   -1.4371 0.0809 1.3685
C7 -0.6789 -1.3685 1.2693   1.4371 -0.0809 -1.3685
C8 -0.6789 -1.3685 -1.2693   -0.8651 -1.1504 -1.3685
H9 1.7134 0.9905 1.3605   0.5120 2.1271 0.9905
H10 1.7134 0.9905 -1.3605   -1.9557 0.9807 0.9905
H11 -1.7134 -0.9905 1.3605   1.9557 -0.9807 -0.9905
H12 -1.7134 -0.9905 -1.3605   -0.5120 -2.1271 -0.9905
H13 0.7229 2.4690 1.2052   0.7885 1.1634 2.4690
H14 0.1333 1.1074 2.1891   1.9292 1.0432 1.1074
H15 0.7229 2.4690 -1.2052   -1.3976 0.1479 2.4690
H16 0.1333 1.1074 -2.1891   -2.0415 -0.8014 1.1074
H17 -0.7229 -2.4690 1.2052   1.3976 -0.1479 -2.4690
H18 -0.1333 -1.1074 2.1891   2.0415 0.8014 -1.1074
H19 -0.7229 -2.4690 -1.2052   -0.7885 -1.1634 -2.4690
H20 -0.1333 -1.1074 -2.1891   -1.9292 -1.0432 -1.1074
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5646 1.1101 2.1662 1.5542 1.5542 2.5880 2.5880 2.1978 2.1978 2.8159 2.8159 2.1955 2.2172 2.1955 2.2172 3.5420 2.8950 3.5420 2.8950
C2 1.5646 2.1662 1.1101 2.5880 2.5880 1.5542 1.5542 2.8159 2.8159 2.1978 2.1978 3.5420 2.8950 3.5420 2.8950 2.1955 2.2172 2.1955 2.2172
H3 1.1101 2.1662 3.0663 2.1703 2.1703 2.8071 2.8071 3.0930 3.0930 2.5827 2.5827 2.5488 2.4941 2.5488 2.4941 3.7878 3.2486 3.7878 3.2486
H4 2.1662 1.1101 3.0663 2.8071 2.8071 2.1703 2.1703 2.5827 2.5827 3.0930 3.0930 3.7878 3.2486 3.7878 3.2486 2.5488 2.4941 2.5488 2.4941
C5 1.5542 2.5880 2.1703 2.8071 2.5385 3.0552 3.9722 1.1052 2.8511 3.3610 4.2666 1.1033 1.1009 2.7085 3.5109 4.0860 2.7633 4.7764 4.3302
C6 1.5542 2.5880 2.1703 2.8071 2.5385 3.9722 3.0552 2.8511 1.1052 4.2666 3.3610 2.7085 3.5109 1.1033 1.1009 4.7764 4.3302 4.0860 2.7633
C7 2.5880 1.5542 2.8071 2.1703 3.0552 3.9722 2.5385 3.3610 4.2666 1.1052 2.8511 4.0860 2.7633 4.7764 4.3302 1.1033 1.1009 2.7085 3.5109
C8 2.5880 1.5542 2.8071 2.1703 3.9722 3.0552 2.5385 4.2666 3.3610 2.8511 1.1052 4.7764 4.3302 4.0860 2.7633 2.7085 3.5109 1.1033 1.1009
H9 2.1978 2.8159 3.0930 2.5827 1.1052 2.8511 3.3610 4.2666 2.7210 3.9582 4.8033 1.7864 1.7880 3.1225 3.8872 4.2342 2.9152 4.9484 4.5179
H10 2.1978 2.8159 3.0930 2.5827 2.8511 1.1052 4.2666 3.3610 2.7210 4.8033 3.9582 3.1225 3.8872 1.7864 1.7880 4.9484 4.5179 4.2342 2.9152
H11 2.8159 2.1978 2.5827 3.0930 3.3610 4.2666 1.1052 2.8511 3.9582 4.8033 2.7210 4.2342 2.9152 4.9484 4.5179 1.7864 1.7880 3.1225 3.8872
H12 2.8159 2.1978 2.5827 3.0930 4.2666 3.3610 2.8511 1.1052 4.8033 3.9582 2.7210 4.9484 4.5179 4.2342 2.9152 3.1225 3.8872 1.7864 1.7880
H13 2.1955 3.5420 2.5488 3.7878 1.1033 2.7085 4.0860 4.7764 1.7864 3.1225 4.2342 4.9484 1.7803 2.4104 3.7045 5.1453 3.8069 5.6820 5.0046
H14 2.2172 2.8950 2.4941 3.2486 1.1009 3.5109 2.7633 4.3302 1.7880 3.8872 2.9152 4.5179 1.7803 3.7045 4.3782 3.8069 2.2309 5.0046 4.9138
H15 2.1955 3.5420 2.5488 3.7878 2.7085 1.1033 4.7764 4.0860 3.1225 1.7864 4.9484 4.2342 2.4104 3.7045 1.7803 5.6820 5.0046 5.1453 3.8069
H16 2.2172 2.8950 2.4941 3.2486 3.5109 1.1009 4.3302 2.7633 3.8872 1.7880 4.5179 2.9152 3.7045 4.3782 1.7803 5.0046 4.9138 3.8069 2.2309
H17 3.5420 2.1955 3.7878 2.5488 4.0860 4.7764 1.1033 2.7085 4.2342 4.9484 1.7864 3.1225 5.1453 3.8069 5.6820 5.0046 1.7803 2.4104 3.7045
H18 2.8950 2.2172 3.2486 2.4941 2.7633 4.3302 1.1009 3.5109 2.9152 4.5179 1.7880 3.8872 3.8069 2.2309 5.0046 4.9138 1.7803 3.7045 4.3782
H19 3.5420 2.1955 3.7878 2.5488 4.7764 4.0860 2.7085 1.1033 4.9484 4.2342 3.1225 1.7864 5.6820 5.0046 5.1453 3.8069 2.4104 3.7045 1.7803
H20 2.8950 2.2172 3.2486 2.4941 4.3302 2.7633 3.5109 1.1009 4.5179 2.9152 3.8872 1.7880 5.0046 4.9138 3.8069 2.2309 3.7045 4.3782 1.7803
Maximum atom distance is 5.6820Å between atoms H13 and H19.
picture of Butane, 2,3-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C7 112.158 C1 C2 C8 112.158
C2 C1 C5 112.158 C2 C1 C6 112.158
C5 C1 C6 109.506 C7 C2 C8 109.506
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 106.948 C1 C5 H9 110.323
C1 C5 H13 110.259 C1 C5 H14 112.117
C1 C6 H10 110.323 C1 C6 H15 110.259
C1 C6 H16 112.117 C2 C1 H3 106.948
C2 C7 H11 110.323 C2 C7 H17 110.259
C2 C7 H18 112.117 C2 C8 H12 110.323
C2 C8 H19 110.259 C2 C8 H20 112.117
H3 C1 C5 107.931 H3 C1 C6 107.931
H4 C2 C7 107.931 H4 C2 C8 107.931
H9 C5 H13 107.971 H9 C5 H14 108.288
H10 C6 H15 107.971 H10 C6 H16 108.288
H11 C7 H17 107.971 H11 C7 H18 108.288
H12 C8 H19 107.971 H12 C8 H20 108.288
H13 C5 H14 107.748 H15 C6 H16 107.748
H17 C7 H18 107.748 H19 C8 H20 107.748

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