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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

MP2=FULL/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7644 0.0000   -0.0000 -0.0000 0.7644
C2 0.0000 -0.7644 0.0000   0.0000 0.0000 -0.7644
H3 -1.0436 1.0852 0.0000   -0.4300 0.9509 1.0852
H4 1.0436 -1.0852 0.0000   0.4300 -0.9509 -1.0852
C5 0.6769 1.3300 1.2383   1.4072 -0.1065 1.3300
C6 0.6769 1.3300 -1.2383   -0.8494 -1.1270 1.3300
C7 -0.6769 -1.3300 1.2383   0.8494 1.1270 -1.3300
C8 -0.6769 -1.3300 -1.2383   -1.4072 0.1065 -1.3300
H9 1.6968 0.9554 1.3086   1.8915 -1.0068 0.9554
H10 1.6968 0.9554 -1.3086   -0.4932 -2.0853 0.9554
H11 -1.6968 -0.9554 1.3086   0.4932 2.0853 -0.9554
H12 -1.6968 -0.9554 -1.3086   -1.8915 1.0068 -0.9554
H13 0.7259 2.4139 1.1851   1.3789 -0.1731 2.4139
H14 0.1576 1.0673 2.1528   2.0265 0.7435 1.0673
H15 0.7259 2.4139 -1.1851   -0.7807 -1.1497 2.4139
H16 0.1576 1.0673 -2.1528   -1.8966 -1.0306 1.0673
H17 -0.7259 -2.4139 1.1851   0.7807 1.1497 -2.4139
H18 -0.1576 -1.0673 2.1528   1.8966 1.0306 -1.0673
H19 -0.7259 -2.4139 -1.1851   -1.3789 0.1731 -2.4139
H20 -0.1576 -1.0673 -2.1528   -2.0265 -0.7435 -1.0673
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 1.5288 1.0918 2.1237 1.5204 1.5204 2.5255 2.5255 2.1513 2.1513 2.7476 2.7476 2.1569 2.1797 2.1569 2.1797 3.4689 2.8310 3.4689 2.8310
C2 1.5288 2.1237 1.0918 2.5255 2.5255 1.5204 1.5204 2.7476 2.7476 2.1513 2.1513 3.4689 2.8310 3.4689 2.8310 2.1569 2.1797 2.1569 2.1797
H3 1.0918 2.1237 3.0112 2.1339 2.1339 2.7389 2.7389 3.0396 3.0396 2.5106 2.5106 2.5102 2.4653 2.5102 2.4653 3.7081 3.1707 3.7081 3.1707
H4 2.1237 1.0918 3.0112 2.7389 2.7389 2.1339 2.1339 2.5106 2.5106 3.0396 3.0396 3.7081 3.1707 3.7081 3.1707 2.5102 2.4653 2.5102 2.4653
C5 1.5204 2.5255 2.1339 2.7389 2.4766 2.9848 3.8785 1.0888 2.7690 3.2958 4.1647 1.0863 1.0840 2.6552 3.4407 3.9985 2.6981 4.6753 4.2360
C6 1.5204 2.5255 2.1339 2.7389 2.4766 3.8785 2.9848 2.7690 1.0888 4.1647 3.2958 2.6552 3.4407 1.0863 1.0840 4.6753 4.2360 3.9985 2.6981
C7 2.5255 1.5204 2.7389 2.1339 2.9848 3.8785 2.4766 3.2958 4.1647 1.0888 2.7690 3.9985 2.6981 4.6753 4.2360 1.0863 1.0840 2.6552 3.4407
C8 2.5255 1.5204 2.7389 2.1339 3.8785 2.9848 2.4766 4.1647 3.2958 2.7690 1.0888 4.6753 4.2360 3.9985 2.6981 2.6552 3.4407 1.0863 1.0840
H9 2.1513 2.7476 3.0396 2.5106 1.0888 2.7690 3.2958 4.1647 2.6173 3.8945 4.6923 1.7565 1.7591 3.0477 3.7899 4.1517 2.8710 4.8415 4.4172
H10 2.1513 2.7476 3.0396 2.5106 2.7690 1.0888 4.1647 3.2958 2.6173 4.6923 3.8945 3.0477 3.7899 1.7565 1.7591 4.8415 4.4172 4.1517 2.8710
H11 2.7476 2.1513 2.5106 3.0396 3.2958 4.1647 1.0888 2.7690 3.8945 4.6923 2.6173 4.1517 2.8710 4.8415 4.4172 1.7565 1.7591 3.0477 3.7899
H12 2.7476 2.1513 2.5106 3.0396 4.1647 3.2958 2.7690 1.0888 4.6923 3.8945 2.6173 4.8415 4.4172 4.1517 2.8710 3.0477 3.7899 1.7565 1.7591
H13 2.1569 3.4689 2.5102 3.7081 1.0863 2.6552 3.9985 4.6753 1.7565 3.0477 4.1517 4.8415 1.7530 2.3701 3.6439 5.0414 3.7197 5.5708 4.9032
H14 2.1797 2.8310 2.4653 3.1707 1.0840 3.4407 2.6981 4.2360 1.7591 3.7899 2.8710 4.4172 1.7530 3.6439 4.3056 3.7197 2.1578 4.9032 4.8160
H15 2.1569 3.4689 2.5102 3.7081 2.6552 1.0863 4.6753 3.9985 3.0477 1.7565 4.8415 4.1517 2.3701 3.6439 1.7530 5.5708 4.9032 5.0414 3.7197
H16 2.1797 2.8310 2.4653 3.1707 3.4407 1.0840 4.2360 2.6981 3.7899 1.7591 4.4172 2.8710 3.6439 4.3056 1.7530 4.9032 4.8160 3.7197 2.1578
H17 3.4689 2.1569 3.7081 2.5102 3.9985 4.6753 1.0863 2.6552 4.1517 4.8415 1.7565 3.0477 5.0414 3.7197 5.5708 4.9032 1.7530 2.3701 3.6439
H18 2.8310 2.1797 3.1707 2.4653 2.6981 4.2360 1.0840 3.4407 2.8710 4.4172 1.7591 3.7899 3.7197 2.1578 4.9032 4.8160 1.7530 3.6439 4.3056
H19 3.4689 2.1569 3.7081 2.5102 4.6753 3.9985 2.6552 1.0863 4.8415 4.1517 3.0477 1.7565 5.5708 4.9032 5.0414 3.7197 2.3701 3.6439 1.7530
H20 2.8310 2.1797 3.1707 2.4653 4.2360 2.6981 3.4407 1.0840 4.4172 2.8710 3.7899 1.7591 4.9032 4.8160 3.7197 2.1578 3.6439 4.3056 1.7530
Maximum atom distance is 5.5708Å 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 111.842 C1 C2 C8 111.842
C2 C1 C5 111.842 C2 C1 C6 111.842
C5 C1 C6 109.071 C7 C2 C8 109.071
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.091 C1 C5 H9 109.974
C1 C5 H13 110.573 C1 C5 H14 112.560
C1 C6 H10 109.974 C1 C6 H15 110.573
C1 C6 H16 112.560 C2 C1 H3 107.091
C2 C7 H11 109.974 C2 C7 H17 110.573
C2 C7 H18 112.560 C2 C8 H12 109.974
C2 C8 H19 110.573 C2 C8 H20 112.560
H3 C1 C5 108.434 H3 C1 C6 108.434
H4 C2 C7 108.434 H4 C2 C8 108.434
H9 C5 H13 107.713 H9 C5 H14 108.113
H10 C6 H15 107.713 H10 C6 H16 108.113
H11 C7 H17 107.713 H11 C7 H18 108.113
H12 C8 H19 107.713 H12 C8 H20 108.113
H13 C5 H14 107.746 H15 C6 H16 107.746
H17 C7 H18 107.746 H19 C8 H20 107.746

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