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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

B1B95/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2321 0.7352 0.0000   0.0280 -0.2304 0.7352
C2 0.2321 -0.7352 0.0000   -0.0280 0.2304 -0.7352
H3 -1.3321 0.7258 0.0000   0.1604 -1.3224 0.7258
H4 1.3321 -0.7258 0.0000   -0.1604 1.3224 -0.7258
C5 0.2321 1.4861 1.2473   1.2103 0.3806 1.4861
C6 0.2321 1.4861 -1.2473   -1.2662 0.0802 1.4861
C7 -0.2321 -1.4861 1.2473   1.2662 -0.0802 -1.4861
C8 -0.2321 -1.4861 -1.2473   -1.2103 -0.3806 -1.4861
H9 1.3233 1.4508 1.3378   1.1687 1.4748 1.4508
H10 1.3233 1.4508 -1.3378   -1.4875 1.1525 1.4508
H11 -1.3233 -1.4508 1.3378   1.4875 -1.1525 -1.4508
H12 -1.3233 -1.4508 -1.3378   -1.1687 -1.4748 -1.4508
H13 -0.0588 2.5387 1.1956   1.1939 0.0857 2.5387
H14 -0.1933 1.0751 2.1646   2.1721 0.0688 1.0751
H15 -0.0588 2.5387 -1.1956   -1.1798 -0.2023 2.5387
H16 -0.1933 1.0751 -2.1646   -2.1255 -0.4526 1.0751
H17 0.0588 -2.5387 1.1956   1.1798 0.2023 -2.5387
H18 0.1933 -1.0751 2.1646   2.1255 0.4526 -1.0751
H19 0.0588 -2.5387 -1.1956   -1.1939 -0.0857 -2.5387
H20 0.1933 -1.0751 -2.1646   -2.1721 -0.0688 -1.0751
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 1.5420 1.1000 2.1404 1.5281 1.5281 2.5475 2.5475 2.1728 2.1728 2.7855 2.7855 2.1707 2.1914 2.1707 2.1914 3.4975 2.8537 3.4975 2.8537
C2 1.5420 2.1404 1.1000 2.5475 2.5475 1.5281 1.5281 2.7855 2.7855 2.1728 2.1728 3.4975 2.8537 3.4975 2.8537 2.1707 2.1914 2.1707 2.1914
H3 1.1000 2.1404 3.0340 2.1402 2.1402 2.7673 2.7673 3.0605 3.0605 2.5549 2.5549 2.5174 2.4707 2.5174 2.4707 3.7444 3.2024 3.7444 3.2024
H4 2.1404 1.1000 3.0340 2.7673 2.7673 2.1402 2.1402 2.5549 2.5549 3.0605 3.0605 3.7444 3.2024 3.7444 3.2024 2.5174 2.4707 2.5174 2.4707
C5 1.5281 2.5475 2.1402 2.7673 2.4947 3.0081 3.9080 1.0955 2.8062 3.3245 4.2104 1.0933 1.0914 2.6759 3.4628 4.0288 2.7207 4.7113 4.2664
C6 1.5281 2.5475 2.1402 2.7673 2.4947 3.9080 3.0081 2.8062 1.0955 4.2104 3.3245 2.6759 3.4628 1.0933 1.0914 4.7113 4.2664 4.0288 2.7207
C7 2.5475 1.5281 2.7673 2.1402 3.0081 3.9080 2.4947 3.3245 4.2104 1.0955 2.8062 4.0288 2.7207 4.7113 4.2664 1.0933 1.0914 2.6759 3.4628
C8 2.5475 1.5281 2.7673 2.1402 3.9080 3.0081 2.4947 4.2104 3.3245 2.8062 1.0955 4.7113 4.2664 4.0288 2.7207 2.6759 3.4628 1.0933 1.0914
H9 2.1728 2.7855 3.0605 2.5549 1.0955 2.8062 3.3245 4.2104 2.6757 3.9273 4.7521 1.7646 1.7676 3.0841 3.8351 4.1875 2.8880 4.8921 4.4636
H10 2.1728 2.7855 3.0605 2.5549 2.8062 1.0955 4.2104 3.3245 2.6757 4.7521 3.9273 3.0841 3.8351 1.7646 1.7676 4.8921 4.4636 4.1875 2.8880
H11 2.7855 2.1728 2.5549 3.0605 3.3245 4.2104 1.0955 2.8062 3.9273 4.7521 2.6757 4.1875 2.8880 4.8921 4.4636 1.7646 1.7676 3.0841 3.8351
H12 2.7855 2.1728 2.5549 3.0605 4.2104 3.3245 2.8062 1.0955 4.7521 3.9273 2.6757 4.8921 4.4636 4.1875 2.8880 3.0841 3.8351 1.7646 1.7676
H13 2.1707 3.4975 2.5174 3.7444 1.0933 2.6759 4.0288 4.7113 1.7646 3.0841 4.1875 4.8921 1.7604 2.3911 3.6675 5.0787 3.7499 5.6135 4.9410
H14 2.1914 2.8537 2.4707 3.2024 1.0914 3.4628 2.7207 4.2664 1.7676 3.8351 2.8880 4.4636 1.7604 3.6675 4.3291 3.7499 2.1847 4.9410 4.8491
H15 2.1707 3.4975 2.5174 3.7444 2.6759 1.0933 4.7113 4.0288 3.0841 1.7646 4.8921 4.1875 2.3911 3.6675 1.7604 5.6135 4.9410 5.0787 3.7499
H16 2.1914 2.8537 2.4707 3.2024 3.4628 1.0914 4.2664 2.7207 3.8351 1.7676 4.4636 2.8880 3.6675 4.3291 1.7604 4.9410 4.8491 3.7499 2.1847
H17 3.4975 2.1707 3.7444 2.5174 4.0288 4.7113 1.0933 2.6759 4.1875 4.8921 1.7646 3.0841 5.0787 3.7499 5.6135 4.9410 1.7604 2.3911 3.6675
H18 2.8537 2.1914 3.2024 2.4707 2.7207 4.2664 1.0914 3.4628 2.8880 4.4636 1.7676 3.8351 3.7499 2.1847 4.9410 4.8491 1.7604 3.6675 4.3291
H19 3.4975 2.1707 3.7444 2.5174 4.7113 4.0288 2.6759 1.0933 4.8921 4.1875 3.0841 1.7646 5.6135 4.9410 5.0787 3.7499 2.3911 3.6675 1.7604
H20 2.8537 2.1914 3.2024 2.4707 4.2664 2.7207 3.4628 1.0914 4.4636 2.8880 3.8351 1.7676 4.9410 4.8491 3.7499 2.1847 3.6675 4.3291 1.7604
Maximum atom distance is 5.6135Å 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 112.155 C1 C2 C8 112.155
C2 C1 C5 112.155 C2 C1 C6 112.155
C5 C1 C6 109.426 C7 C2 C8 109.426
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.028 C1 C5 H9 110.745
C1 C5 H13 110.708 C1 C5 H14 112.494
C1 C6 H10 110.745 C1 C6 H15 110.708
C1 C6 H16 112.494 C2 C1 H3 107.028
C2 C7 H11 110.745 C2 C7 H17 110.708
C2 C7 H18 112.494 C2 C8 H12 110.745
C2 C8 H19 110.708 C2 C8 H20 112.494
H3 C1 C5 107.938 H3 C1 C6 107.938
H4 C2 C7 107.938 H4 C2 C8 107.938
H9 C5 H13 107.452 H9 C5 H14 107.858
H10 C6 H15 107.452 H10 C6 H16 107.858
H11 C7 H17 107.452 H11 C7 H18 107.858
H12 C8 H19 107.452 H12 C8 H20 107.858
H13 C5 H14 107.375 H15 C6 H16 107.375
H17 C7 H18 107.375 H19 C8 H20 107.375

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