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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

MP3=FULL/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2304 0.7503 0.0000   0.0261 -0.2289 0.7503
C2 0.2304 -0.7503 0.0000   -0.0261 0.2289 -0.7503
H3 -1.3311 0.7491 0.0000   0.1509 -1.3226 0.7491
H4 1.3311 -0.7491 0.0000   -0.1509 1.3226 -0.7491
C5 0.2304 1.5519 1.2261   1.1921 0.3679 1.5519
C6 0.2304 1.5519 -1.2261   -1.2443 0.0899 1.5519
C7 -0.2304 -1.5519 1.2261   1.2443 -0.0899 -1.5519
C8 -0.2304 -1.5519 -1.2261   -1.1921 -0.3679 -1.5519
H9 1.3198 1.6731 1.2122   1.0548 1.4487 1.6731
H10 1.3198 1.6731 -1.2122   -1.3540 1.1739 1.6731
H11 -1.3198 -1.6731 1.2122   1.3540 -1.1739 -1.6731
H12 -1.3198 -1.6731 -1.2122   -1.0548 -1.4487 -1.6731
H13 -0.2099 2.5545 1.2151   1.2310 -0.0708 2.5545
H14 -0.0400 1.1007 2.1788   2.1693 0.2073 1.1007
H15 -0.2099 2.5545 -1.2151   -1.1834 -0.3463 2.5545
H16 -0.0400 1.1007 -2.1788   -2.1602 -0.2867 1.1007
H17 0.2099 -2.5545 1.2151   1.1834 0.3463 -2.5545
H18 0.0400 -1.1007 2.1788   2.1602 0.2867 -1.1007
H19 0.2099 -2.5545 -1.2151   -1.2310 0.0708 -2.5545
H20 0.0400 -1.1007 -2.1788   -2.1693 -0.2073 -1.1007
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 1.5698 1.1008 2.1648 1.5356 1.5356 2.6084 2.6084 2.1735 2.1735 2.9205 2.9205 2.1753 2.2150 2.1753 2.2150 3.5485 2.8716 3.5485 2.8716
C2 1.5698 2.1648 1.1008 2.6084 2.6084 1.5356 1.5356 2.9205 2.9205 2.1735 2.1735 3.5485 2.8716 3.5485 2.8716 2.1753 2.2150 2.1753 2.2150
H3 1.1008 2.1648 3.0549 2.1415 2.1415 2.8302 2.8302 3.0579 3.0579 2.7086 2.7086 2.4481 2.5569 2.4481 2.5569 3.8425 3.1700 3.8425 3.1700
H4 2.1648 1.1008 3.0549 2.8302 2.8302 2.1415 2.1415 2.7086 2.7086 3.0579 3.0579 3.8425 3.1700 3.8425 3.1700 2.4481 2.5569 2.4481 2.5569
C5 1.5356 2.6084 2.1415 2.8302 2.4522 3.1379 3.9824 1.0963 2.6734 3.5783 4.3300 1.0950 1.0882 2.6755 3.4453 4.1065 2.8249 4.7773 4.3204
C6 1.5356 2.6084 2.1415 2.8302 2.4522 3.9824 3.1379 2.6734 1.0963 4.3300 3.5783 2.6755 3.4453 1.0950 1.0882 4.7773 4.3204 4.1065 2.8249
C7 2.6084 1.5356 2.8302 2.1415 3.1379 3.9824 2.4522 3.5783 4.3300 1.0963 2.6734 4.1065 2.8249 4.7773 4.3204 1.0950 1.0882 2.6755 3.4453
C8 2.6084 1.5356 2.8302 2.1415 3.9824 3.1379 2.4522 4.3300 3.5783 2.6734 1.0963 4.7773 4.3204 4.1065 2.8249 2.6755 3.4453 1.0950 1.0882
H9 2.1735 2.9205 3.0579 2.7086 1.0963 2.6734 3.5783 4.3300 2.4244 4.2620 4.9033 1.7654 1.7638 3.0014 3.6980 4.3709 3.2041 4.9996 4.5640
H10 2.1735 2.9205 3.0579 2.7086 2.6734 1.0963 4.3300 3.5783 2.4244 4.9033 4.2620 3.0014 3.6980 1.7654 1.7638 4.9996 4.5640 4.3709 3.2041
H11 2.9205 2.1735 2.7086 3.0579 3.5783 4.3300 1.0963 2.6734 4.2620 4.9033 2.4244 4.3709 3.2041 4.9996 4.5640 1.7654 1.7638 3.0014 3.6980
H12 2.9205 2.1735 2.7086 3.0579 4.3300 3.5783 2.6734 1.0963 4.9033 4.2620 2.4244 4.9996 4.5640 4.3709 3.2041 3.0014 3.6980 1.7654 1.7638
H13 2.1753 3.5485 2.4481 3.8425 1.0950 2.6755 4.1065 4.7773 1.7654 3.0014 4.3709 4.9996 1.7525 2.4301 3.6960 5.1262 3.7883 5.6730 4.9941
H14 2.2150 2.8716 2.5569 3.1700 1.0882 3.4453 2.8249 4.3204 1.7638 3.6980 3.2041 4.5640 1.7525 3.6960 4.3575 3.7883 2.2028 4.9941 4.8827
H15 2.1753 3.5485 2.4481 3.8425 2.6755 1.0950 4.7773 4.1065 3.0014 1.7654 4.9996 4.3709 2.4301 3.6960 1.7525 5.6730 4.9941 5.1262 3.7883
H16 2.2150 2.8716 2.5569 3.1700 3.4453 1.0882 4.3204 2.8249 3.6980 1.7638 4.5640 3.2041 3.6960 4.3575 1.7525 4.9941 4.8827 3.7883 2.2028
H17 3.5485 2.1753 3.8425 2.4481 4.1065 4.7773 1.0950 2.6755 4.3709 4.9996 1.7654 3.0014 5.1262 3.7883 5.6730 4.9941 1.7525 2.4301 3.6960
H18 2.8716 2.2150 3.1700 2.5569 2.8249 4.3204 1.0882 3.4453 3.2041 4.5640 1.7638 3.6980 3.7883 2.2028 4.9941 4.8827 1.7525 3.6960 4.3575
H19 3.5485 2.1753 3.8425 2.4481 4.7773 4.1065 2.6755 1.0950 4.9996 4.3709 3.0014 1.7654 5.6730 4.9941 5.1262 3.7883 2.4301 3.6960 1.7525
H20 2.8716 2.2150 3.1700 2.5569 4.3204 2.8249 3.4453 1.0882 4.5640 3.2041 3.6980 1.7638 4.9941 4.8827 3.7883 2.2028 3.6960 4.3575 1.7525
Maximum atom distance is 5.6730Å 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 114.266 C1 C2 C8 114.266
C2 C1 C5 114.266 C2 C1 C6 114.266
C5 C1 C6 105.963 C7 C2 C8 105.963
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.004 C1 C5 H9 110.224
C1 C5 H13 110.442 C1 C5 H14 114.077
C1 C6 H10 110.224 C1 C6 H15 110.442
C1 C6 H16 114.077 C2 C1 H3 107.004
C2 C7 H11 110.224 C2 C7 H17 110.442
C2 C7 H18 114.077 C2 C8 H12 110.224
C2 C8 H19 110.442 C2 C8 H20 114.077
H3 C1 C5 107.492 H3 C1 C6 107.492
H4 C2 C7 107.492 H4 C2 C8 107.492
H9 C5 H13 107.350 H9 C5 H14 107.688
H10 C6 H15 107.350 H10 C6 H16 107.688
H11 C7 H17 107.350 H11 C7 H18 107.688
H12 C8 H19 107.350 H12 C8 H20 107.688
H13 C5 H14 106.776 H15 C6 H16 106.776
H17 C7 H18 106.776 H19 C8 H20 106.776

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