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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

PBEPBE/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2434 0.7411 0.0000   0.0275 -0.2419 0.7411
C2 0.2434 -0.7411 0.0000   -0.0275 0.2419 -0.7411
H3 -1.3539 0.7252 0.0000   0.1532 -1.3452 0.7252
H4 1.3539 -0.7252 0.0000   -0.1532 1.3452 -0.7252
C5 0.2434 1.5016 1.2588   1.2232 0.3843 1.5016
C6 0.2434 1.5016 -1.2588   -1.2782 0.0994 1.5016
C7 -0.2434 -1.5016 1.2588   1.2782 -0.0994 -1.5016
C8 -0.2434 -1.5016 -1.2588   -1.2232 -0.3843 -1.5016
H9 1.3488 1.4795 1.3064   1.1454 1.4880 1.4795
H10 1.3488 1.4795 -1.3064   -1.4507 1.1923 1.4795
H11 -1.3488 -1.4795 1.3064   1.4507 -1.1923 -1.4795
H12 -1.3488 -1.4795 -1.3064   -1.1454 -1.4880 -1.4795
H13 -0.0773 2.5583 1.2143   1.2153 0.0606 2.5583
H14 -0.1571 1.0606 2.1870   2.1907 0.0913 1.0606
H15 -0.0773 2.5583 -1.2143   -1.1978 -0.2142 2.5583
H16 -0.1571 1.0606 -2.1870   -2.1552 -0.4036 1.0606
H17 0.0773 -2.5583 1.2143   1.1978 0.2142 -2.5583
H18 0.1571 -1.0606 2.1870   2.1552 0.4036 -1.0606
H19 0.0773 -2.5583 -1.2143   -1.2153 -0.0606 -2.5583
H20 0.1571 -1.0606 -2.1870   -2.1907 -0.0913 -1.0606
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 1.5601 1.1106 2.1683 1.5492 1.5492 2.5718 2.5718 2.1880 2.1880 2.8035 2.8035 2.1919 2.2119 2.1919 2.2119 3.5304 2.8617 3.5304 2.8617
C2 1.5601 2.1683 1.1106 2.5718 2.5718 1.5492 1.5492 2.8035 2.8035 2.1880 2.1880 3.5304 2.8617 3.5304 2.8617 2.1919 2.2119 2.1919 2.2119
H3 1.1106 2.1683 3.0719 2.1769 2.1769 2.7887 2.7887 3.0952 3.0952 2.5628 2.5628 2.5425 2.5155 2.5425 2.5155 3.7822 3.2024 3.7822 3.2024
H4 2.1683 1.1106 3.0719 2.7887 2.7887 2.1769 2.1769 2.5628 2.5628 3.0952 3.0952 3.7822 3.2024 3.7822 3.2024 2.5425 2.5155 2.5425 2.5155
C5 1.5492 2.5718 2.1769 2.7887 2.5176 3.0425 3.9490 1.1066 2.7933 3.3801 4.2430 1.1052 1.1030 2.7085 3.4969 4.0636 2.7266 4.7568 4.2949
C6 1.5492 2.5718 2.1769 2.7887 2.5176 3.9490 3.0425 2.7933 1.1066 4.2430 3.3801 2.7085 3.4969 1.1052 1.1030 4.7568 4.2949 4.0636 2.7266
C7 2.5718 1.5492 2.7887 2.1769 3.0425 3.9490 2.5176 3.3801 4.2430 1.1066 2.7933 4.0636 2.7266 4.7568 4.2949 1.1052 1.1030 2.7085 3.4969
C8 2.5718 1.5492 2.7887 2.1769 3.9490 3.0425 2.5176 4.2430 3.3801 2.7933 1.1066 4.7568 4.2949 4.0636 2.7266 2.7085 3.4969 1.1052 1.1030
H9 2.1880 2.8035 3.0952 2.5628 1.1066 2.7933 3.3801 4.2430 2.6129 4.0041 4.7812 1.7906 1.7941 3.0906 3.8272 4.2343 2.9407 4.9270 4.4807
H10 2.1880 2.8035 3.0952 2.5628 2.7933 1.1066 4.2430 3.3801 2.6129 4.7812 4.0041 3.0906 3.8272 1.7906 1.7941 4.9270 4.4807 4.2343 2.9407
H11 2.8035 2.1880 2.5628 3.0952 3.3801 4.2430 1.1066 2.7933 4.0041 4.7812 2.6129 4.2343 2.9407 4.9270 4.4807 1.7906 1.7941 3.0906 3.8272
H12 2.8035 2.1880 2.5628 3.0952 4.2430 3.3801 2.7933 1.1066 4.7812 4.0041 2.6129 4.9270 4.4807 4.2343 2.9407 3.0906 3.8272 1.7906 1.7941
H13 2.1919 3.5304 2.5425 3.7822 1.1052 2.7085 4.0636 4.7568 1.7906 3.0906 4.2343 4.9270 1.7876 2.4287 3.7173 5.1190 3.7547 5.6659 4.9720
H14 2.2119 2.8617 2.5155 3.2024 1.1030 3.4969 2.7266 4.2949 1.7941 3.8272 2.9407 4.4807 1.7876 3.7173 4.3740 3.7547 2.1443 4.9720 4.8714
H15 2.1919 3.5304 2.5425 3.7822 2.7085 1.1052 4.7568 4.0636 3.0906 1.7906 4.9270 4.2343 2.4287 3.7173 1.7876 5.6659 4.9720 5.1190 3.7547
H16 2.2119 2.8617 2.5155 3.2024 3.4969 1.1030 4.2949 2.7266 3.8272 1.7941 4.4807 2.9407 3.7173 4.3740 1.7876 4.9720 4.8714 3.7547 2.1443
H17 3.5304 2.1919 3.7822 2.5425 4.0636 4.7568 1.1052 2.7085 4.2343 4.9270 1.7906 3.0906 5.1190 3.7547 5.6659 4.9720 1.7876 2.4287 3.7173
H18 2.8617 2.2119 3.2024 2.5155 2.7266 4.2949 1.1030 3.4969 2.9407 4.4807 1.7941 3.8272 3.7547 2.1443 4.9720 4.8714 1.7876 3.7173 4.3740
H19 3.5304 2.1919 3.7822 2.5425 4.7568 4.0636 2.7085 1.1052 4.9270 4.2343 3.0906 1.7906 5.6659 4.9720 5.1190 3.7547 2.4287 3.7173 1.7876
H20 2.8617 2.2119 3.2024 2.5155 4.2949 2.7266 3.4969 1.1030 4.4807 2.9407 3.8272 1.7941 4.9720 4.8714 3.7547 2.1443 3.7173 4.3740 1.7876
Maximum atom distance is 5.6659Å 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 111.613 C1 C2 C8 111.613
C2 C1 C5 111.613 C2 C1 C6 111.613
C5 C1 C6 108.688 C7 C2 C8 108.688
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.368 C1 C5 H9 109.822
C1 C5 H13 110.212 C1 C5 H14 111.922
C1 C6 H10 109.822 C1 C6 H15 110.212
C1 C6 H16 111.922 C2 C1 H3 107.368
C2 C7 H11 109.822 C2 C7 H17 110.212
C2 C7 H18 111.922 C2 C8 H12 109.822
C2 C8 H19 110.212 C2 C8 H20 111.922
H3 C1 C5 108.738 H3 C1 C6 108.738
H4 C2 C7 108.738 H4 C2 C8 108.738
H9 C5 H13 108.105 H9 C5 H14 108.575
H10 C6 H15 108.105 H10 C6 H16 108.575
H11 C7 H17 108.105 H11 C7 H18 108.575
H12 C8 H19 108.105 H12 C8 H20 108.575
H13 C5 H14 108.105 H15 C6 H16 108.105
H17 C7 H18 108.105 H19 C8 H20 108.105

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