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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

wB97X-D/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2299 0.7486 0.0000   -0.0251 0.2285 0.7486
C2 0.2299 -0.7486 0.0000   0.0251 -0.2285 -0.7486
H3 -1.3281 0.7479 0.0000   -0.1452 1.3202 0.7479
H4 1.3281 -0.7479 0.0000   0.1452 -1.3202 -0.7479
C5 0.2299 1.5409 1.2279   1.2457 -0.0943 1.5409
C6 0.2299 1.5409 -1.2279   -1.1955 -0.3627 1.5409
C7 -0.2299 -1.5409 1.2279   1.1955 0.3627 -1.5409
C8 -0.2299 -1.5409 -1.2279   -1.2457 0.0943 -1.5409
H9 1.3177 1.6582 1.2210   1.3577 -1.1763 1.6582
H10 1.3177 1.6582 -1.2210   -1.0696 -1.4432 1.6582
H11 -1.3177 -1.6582 1.2210   1.0696 1.4432 -1.6582
H12 -1.3177 -1.6582 -1.2210   -1.3577 1.1763 -1.6582
H13 -0.2057 2.5425 1.2259   1.1961 0.3385 2.5425
H14 -0.0457 1.0809 2.1736   2.1556 0.2830 1.0809
H15 -0.2057 2.5425 -1.2259   -1.2411 0.0704 2.5425
H16 -0.0457 1.0809 -2.1736   -2.1656 -0.1922 1.0809
H17 0.2057 -2.5425 1.2259   1.2411 -0.0704 -2.5425
H18 0.0457 -1.0809 2.1736   2.1656 0.1922 -1.0809
H19 0.2057 -2.5425 -1.2259   -1.1961 -0.3385 -2.5425
H20 0.0457 -1.0809 -2.1736   -2.1556 -0.2830 -1.0809
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 1.5662 1.0983 2.1603 1.5320 1.5320 2.5980 2.5980 2.1710 2.1710 2.9098 2.9098 2.1730 2.2066 2.1730 2.2066 3.5389 2.8544 3.5389 2.8544
C2 1.5662 2.1603 1.0983 2.5980 2.5980 1.5320 1.5320 2.9098 2.9098 2.1710 2.1710 3.5389 2.8544 3.5389 2.8544 2.1730 2.2066 2.1730 2.2066
H3 1.0983 2.1603 3.0484 2.1364 2.1364 2.8200 2.8200 3.0528 3.0528 2.6982 2.6982 2.4461 2.5456 2.4461 2.5456 3.8317 3.1553 3.8317 3.1553
H4 2.1603 1.0983 3.0484 2.8200 2.8200 2.1364 2.1364 2.6982 2.6982 3.0528 3.0528 3.8317 3.1553 3.8317 3.1553 2.4461 2.5456 2.4461 2.5456
C5 1.5320 2.5980 2.1364 2.8200 2.4559 3.1160 3.9674 1.0941 2.6822 3.5538 4.3159 1.0922 1.0871 2.6860 3.4436 4.0835 2.7932 4.7641 4.2986
C6 1.5320 2.5980 2.1364 2.8200 2.4559 3.9674 3.1160 2.6822 1.0941 4.3159 3.5538 2.6860 3.4436 1.0922 1.0871 4.7641 4.2986 4.0835 2.7932
C7 2.5980 1.5320 2.8200 2.1364 3.1160 3.9674 2.4559 3.5538 4.3159 1.0941 2.6822 4.0835 2.7932 4.7641 4.2986 1.0922 1.0871 2.6860 3.4436
C8 2.5980 1.5320 2.8200 2.1364 3.9674 3.1160 2.4559 4.3159 3.5538 2.6822 1.0941 4.7641 4.2986 4.0835 2.7932 2.6860 3.4436 1.0922 1.0871
H9 2.1710 2.9098 3.0528 2.6982 1.0941 2.6822 3.5538 4.3159 2.4420 4.2360 4.8895 1.7614 1.7605 3.0150 3.7034 4.3454 3.1667 4.9870 4.5435
H10 2.1710 2.9098 3.0528 2.6982 2.6822 1.0941 4.3159 3.5538 2.4420 4.8895 4.2360 3.0150 3.7034 1.7614 1.7605 4.9870 4.5435 4.3454 3.1667
H11 2.9098 2.1710 2.6982 3.0528 3.5538 4.3159 1.0941 2.6822 4.2360 4.8895 2.4420 4.3454 3.1667 4.9870 4.5435 1.7614 1.7605 3.0150 3.7034
H12 2.9098 2.1710 2.6982 3.0528 4.3159 3.5538 2.6822 1.0941 4.8895 4.2360 2.4420 4.9870 4.5435 4.3454 3.1667 3.0150 3.7034 1.7614 1.7605
H13 2.1730 3.5389 2.4461 3.8317 1.0922 2.6860 4.0835 4.7641 1.7614 3.0150 4.3454 4.9870 1.7493 2.4519 3.7039 5.1017 3.7537 5.6603 4.9748
H14 2.2066 2.8544 2.5456 3.1553 1.0871 3.4436 2.7932 4.2986 1.7605 3.7034 3.1667 4.5435 1.7493 3.7039 4.3472 3.7537 2.1636 4.9748 4.8559
H15 2.1730 3.5389 2.4461 3.8317 2.6860 1.0922 4.7641 4.0835 3.0150 1.7614 4.9870 4.3454 2.4519 3.7039 1.7493 5.6603 4.9748 5.1017 3.7537
H16 2.2066 2.8544 2.5456 3.1553 3.4436 1.0871 4.2986 2.7932 3.7034 1.7605 4.5435 3.1667 3.7039 4.3472 1.7493 4.9748 4.8559 3.7537 2.1636
H17 3.5389 2.1730 3.8317 2.4461 4.0835 4.7641 1.0922 2.6860 4.3454 4.9870 1.7614 3.0150 5.1017 3.7537 5.6603 4.9748 1.7493 2.4519 3.7039
H18 2.8544 2.2066 3.1553 2.5456 2.7932 4.2986 1.0871 3.4436 3.1667 4.5435 1.7605 3.7034 3.7537 2.1636 4.9748 4.8559 1.7493 3.7039 4.3472
H19 3.5389 2.1730 3.8317 2.4461 4.7641 4.0835 2.6860 1.0922 4.9870 4.3454 3.0150 1.7614 5.6603 4.9748 5.1017 3.7537 2.4519 3.7039 1.7493
H20 2.8544 2.2066 3.1553 2.5456 4.2986 2.7932 3.4436 1.0871 4.5435 3.1667 3.7034 1.7605 4.9748 4.8559 3.7537 2.1636 3.7039 4.3472 1.7493
Maximum atom distance is 5.6603Å 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 113.973 C1 C2 C8 113.973
C2 C1 C5 113.973 C2 C1 C6 113.973
C5 C1 C6 106.553 C7 C2 C8 106.553
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.033 C1 C5 H9 110.409
C1 C5 H13 110.679 C1 C5 H14 113.720
C1 C6 H10 110.409 C1 C6 H15 110.679
C1 C6 H16 113.720 C2 C1 H3 107.033
C2 C7 H11 110.409 C2 C7 H17 110.679
C2 C7 H18 113.720 C2 C8 H12 110.409
C2 C8 H19 110.679 C2 C8 H20 113.720
H3 C1 C5 107.484 H3 C1 C6 107.484
H4 C2 C7 107.484 H4 C2 C8 107.484
H9 C5 H13 107.348 H9 C5 H14 107.631
H10 C6 H15 107.348 H10 C6 H16 107.631
H11 C7 H17 107.348 H11 C7 H18 107.631
H12 C8 H19 107.348 H12 C8 H20 107.631
H13 C5 H14 106.775 H15 C6 H16 106.775
H17 C7 H18 106.775 H19 C8 H20 106.775

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