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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

B3PW91/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7758 0.0000   0.0000 0.0000 0.7758
C2 0.0000 -0.7758 0.0000   -0.0000 -0.0000 -0.7758
H3 -1.0510 1.1062 0.0000   -0.4269 0.9605 1.1062
H4 1.0510 -1.1062 0.0000   0.4269 -0.9605 -1.1062
C5 0.6976 1.3435 1.2527   1.4281 -0.1287 1.3435
C6 0.6976 1.3435 -1.2527   -0.8615 -1.1462 1.3435
C7 -0.6976 -1.3435 1.2527   0.8615 1.1462 -1.3435
C8 -0.6976 -1.3435 -1.2527   -1.4281 0.1287 -1.3435
H9 1.7288 0.9694 1.3090   1.8983 -1.0483 0.9694
H10 1.7288 0.9694 -1.3090   -0.4940 -2.1114 0.9694
H11 -1.7288 -0.9694 1.3090   0.4940 2.1114 -0.9694
H12 -1.7288 -0.9694 -1.3090   -1.8983 1.0483 -0.9694
H13 0.7349 2.4389 1.2030   1.3978 -0.1830 2.4389
H14 0.1760 1.0657 2.1744   2.0585 0.7222 1.0657
H15 0.7349 2.4389 -1.2030   -0.8009 -1.1601 2.4389
H16 0.1760 1.0657 -2.1744   -1.9155 -1.0439 1.0657
H17 -0.7349 -2.4389 1.2030   0.8009 1.1601 -2.4389
H18 -0.1760 -1.0657 2.1744   1.9155 1.0439 -1.0657
H19 -0.7349 -2.4389 -1.2030   -1.3978 0.1830 -2.4389
H20 -0.1760 -1.0657 -2.1744   -2.0585 -0.7222 -1.0657
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 1.5516 1.1017 2.1556 1.5421 1.5421 2.5588 2.5588 2.1771 2.1771 2.7835 2.7835 2.1802 2.2007 2.1802 2.2007 3.5102 2.8548 3.5102 2.8548
C2 1.5516 2.1556 1.1017 2.5588 2.5588 1.5421 1.5421 2.7835 2.7835 2.1771 2.1771 3.5102 2.8548 3.5102 2.8548 2.1802 2.2007 2.1802 2.2007
H3 1.1017 2.1556 3.0518 2.1641 2.1641 2.7741 2.7741 3.0757 3.0757 2.5458 2.5458 2.5323 2.4971 2.5323 2.4971 3.7570 3.1954 3.7570 3.1954
H4 2.1556 1.1017 3.0518 2.7741 2.7741 2.1641 2.1641 2.5458 2.5458 3.0757 3.0757 3.7570 3.1954 3.7570 3.1954 2.5323 2.4971 2.5323 2.4971
C5 1.5421 2.5588 2.1641 2.7741 2.5054 3.0276 3.9298 1.0985 2.7867 3.3526 4.2189 1.0972 1.0949 2.6892 3.4777 4.0449 2.7234 4.7317 4.2793
C6 1.5421 2.5588 2.1641 2.7741 2.5054 3.9298 3.0276 2.7867 1.0985 4.2189 3.3526 2.6892 3.4777 1.0972 1.0949 4.7317 4.2793 4.0449 2.7234
C7 2.5588 1.5421 2.7741 2.1641 3.0276 3.9298 2.5054 3.3526 4.2189 1.0985 2.7867 4.0449 2.7234 4.7317 4.2793 1.0972 1.0949 2.6892 3.4777
C8 2.5588 1.5421 2.7741 2.1641 3.9298 3.0276 2.5054 4.2189 3.3526 2.7867 1.0985 4.7317 4.2793 4.0449 2.7234 2.6892 3.4777 1.0972 1.0949
H9 2.1771 2.7835 3.0757 2.5458 1.0985 2.7867 3.3526 4.2189 2.6179 3.9641 4.7506 1.7773 1.7803 3.0753 3.8150 4.2069 2.9187 4.8986 4.4614
H10 2.1771 2.7835 3.0757 2.5458 2.7867 1.0985 4.2189 3.3526 2.6179 4.7506 3.9641 3.0753 3.8150 1.7773 1.7803 4.8986 4.4614 4.2069 2.9187
H11 2.7835 2.1771 2.5458 3.0757 3.3526 4.2189 1.0985 2.7867 3.9641 4.7506 2.6179 4.2069 2.9187 4.8986 4.4614 1.7773 1.7803 3.0753 3.8150
H12 2.7835 2.1771 2.5458 3.0757 4.2189 3.3526 2.7867 1.0985 4.7506 3.9641 2.6179 4.8986 4.4614 4.2069 2.9187 3.0753 3.8150 1.7773 1.7803
H13 2.1802 3.5102 2.5323 3.7570 1.0972 2.6892 4.0449 4.7317 1.7773 3.0753 4.2069 4.8986 1.7725 2.4060 3.6885 5.0945 3.7491 5.6340 4.9517
H14 2.2007 2.8548 2.4971 3.1954 1.0949 3.4777 2.7234 4.2793 1.7803 3.8150 2.9187 4.4614 1.7725 3.6885 4.3488 3.7491 2.1602 4.9517 4.8558
H15 2.1802 3.5102 2.5323 3.7570 2.6892 1.0972 4.7317 4.0449 3.0753 1.7773 4.8986 4.2069 2.4060 3.6885 1.7725 5.6340 4.9517 5.0945 3.7491
H16 2.2007 2.8548 2.4971 3.1954 3.4777 1.0949 4.2793 2.7234 3.8150 1.7803 4.4614 2.9187 3.6885 4.3488 1.7725 4.9517 4.8558 3.7491 2.1602
H17 3.5102 2.1802 3.7570 2.5323 4.0449 4.7317 1.0972 2.6892 4.2069 4.8986 1.7773 3.0753 5.0945 3.7491 5.6340 4.9517 1.7725 2.4060 3.6885
H18 2.8548 2.2007 3.1954 2.4971 2.7234 4.2793 1.0949 3.4777 2.9187 4.4614 1.7803 3.8150 3.7491 2.1602 4.9517 4.8558 1.7725 3.6885 4.3488
H19 3.5102 2.1802 3.7570 2.5323 4.7317 4.0449 2.6892 1.0972 4.8986 4.2069 3.0753 1.7773 5.6340 4.9517 5.0945 3.7491 2.4060 3.6885 1.7725
H20 2.8548 2.2007 3.1954 2.4971 4.2793 2.7234 3.4777 1.0949 4.4614 2.9187 3.8150 1.7803 4.9517 4.8558 3.7491 2.1602 3.6885 4.3488 1.7725
Maximum atom distance is 5.6340Å 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 111.600 C1 C2 C8 111.600
C2 C1 C5 111.600 C2 C1 C6 111.600
C5 C1 C6 108.648 C7 C2 C8 108.648
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 107.451 C1 C5 H9 109.930
C1 C5 H13 110.248 C1 C5 H14 112.021
C1 C6 H10 109.930 C1 C6 H15 110.248
C1 C6 H16 112.021 C2 C1 H3 107.451
C2 C7 H11 109.930 C2 C7 H17 110.248
C2 C7 H18 112.021 C2 C8 H12 109.930
C2 C8 H19 110.248 C2 C8 H20 112.021
H3 C1 C5 108.731 H3 C1 C6 108.731
H4 C2 C7 108.731 H4 C2 C8 108.731
H9 C5 H13 108.087 H9 C5 H14 108.524
H10 C6 H15 108.087 H10 C6 H16 108.524
H11 C7 H17 108.087 H11 C7 H18 108.524
H12 C8 H19 108.087 H12 C8 H20 108.524
H13 C5 H14 107.920 H15 C6 H16 107.920
H17 C7 H18 107.920 H19 C8 H20 107.920

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