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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

G3B3
This model chemistry uses a geometry from B3LYP/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7766 0.0000   0.0000 0.0000 0.7766
C2 0.0000 -0.7766 0.0000   0.0000 0.0000 -0.7766
H3 -1.0535 1.1006 0.0000   0.1150 -1.0472 1.1006
H4 1.0535 -1.1006 0.0000   -0.1150 1.0472 -1.1006
C5 0.6709 1.3622 1.2547   1.1739 0.8039 1.3622
C6 0.6709 1.3622 -1.2547   -1.3204 0.5299 1.3622
C7 -0.6709 -1.3622 1.2547   1.3204 -0.5299 -1.3622
C8 -0.6709 -1.3622 -1.2547   -1.1739 -0.8039 -1.3622
H9 1.7088 1.0136 1.3428   1.1482 1.8452 1.0136
H10 1.7088 1.0136 -1.3428   -1.5213 1.5520 1.0136
H11 -1.7088 -1.0136 1.3428   1.5213 -1.5520 -1.0136
H12 -1.7088 -1.0136 -1.3428   -1.1482 -1.8452 -1.0136
H13 0.6953 2.4571 1.2040   1.1208 0.8226 2.4571
H14 0.1475 1.0894 2.1760   2.1469 0.3842 1.0894
H15 0.6953 2.4571 -1.2040   -1.2727 0.5597 2.4571
H16 0.1475 1.0894 -2.1760   -2.1791 -0.0910 1.0894
H17 -0.6953 -2.4571 1.2040   1.2727 -0.5597 -2.4571
H18 -0.1475 -1.0894 2.1760   2.1791 0.0910 -1.0894
H19 -0.6953 -2.4571 -1.2040   -1.1208 -0.8226 -2.4571
H20 -0.1475 -1.0894 -2.1760   -2.1469 -0.3842 -1.0894
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 1.5531 1.1023 2.1526 1.5386 1.5386 2.5687 2.5687 2.1861 2.1861 2.8156 2.8156 2.1811 2.2033 2.1811 2.2033 3.5199 2.8703 3.5199 2.8703
C2 1.5531 2.1526 1.1023 2.5687 2.5687 1.5386 1.5386 2.8156 2.8156 2.1861 2.1861 3.5199 2.8703 3.5199 2.8703 2.1811 2.2033 2.1811 2.2033
H3 1.1023 2.1526 3.0472 2.1486 2.1486 2.7903 2.7903 3.0726 3.0726 2.5889 2.5889 2.5195 2.4855 2.5195 2.4855 3.7729 3.2175 3.7729 3.2175
H4 2.1526 1.1023 3.0472 2.7903 2.7903 2.1486 2.1486 2.5889 2.5889 3.0726 3.0726 3.7729 3.2175 3.7729 3.2175 2.5195 2.4855 2.5195 2.4855
C5 1.5386 2.5687 2.1486 2.7903 2.5093 3.0369 3.9395 1.0984 2.8188 3.3638 4.2490 1.0964 1.0942 2.6915 3.4811 4.0566 2.7439 4.7432 4.2953
C6 1.5386 2.5687 2.1486 2.7903 2.5093 3.9395 3.0369 2.8188 1.0984 4.2490 3.3638 2.6915 3.4811 1.0964 1.0942 4.7432 4.2953 4.0566 2.7439
C7 2.5687 1.5386 2.7903 2.1486 3.0369 3.9395 2.5093 3.3638 4.2490 1.0984 2.8188 4.0566 2.7439 4.7432 4.2953 1.0964 1.0942 2.6915 3.4811
C8 2.5687 1.5386 2.7903 2.1486 3.9395 3.0369 2.5093 4.2490 3.3638 2.8188 1.0984 4.7432 4.2953 4.0566 2.7439 2.6915 3.4811 1.0964 1.0942
H9 2.1861 2.8156 3.0726 2.5889 1.0984 2.8188 3.3638 4.2490 2.6856 3.9736 4.7960 1.7692 1.7714 3.0979 3.8504 4.2243 2.9262 4.9306 4.5000
H10 2.1861 2.8156 3.0726 2.5889 2.8188 1.0984 4.2490 3.3638 2.6856 4.7960 3.9736 3.0979 3.8504 1.7692 1.7714 4.9306 4.5000 4.2243 2.9262
H11 2.8156 2.1861 2.5889 3.0726 3.3638 4.2490 1.0984 2.8188 3.9736 4.7960 2.6856 4.2243 2.9262 4.9306 4.5000 1.7692 1.7714 3.0979 3.8504
H12 2.8156 2.1861 2.5889 3.0726 4.2490 3.3638 2.8188 1.0984 4.7960 3.9736 2.6856 4.9306 4.5000 4.2243 2.9262 3.0979 3.8504 1.7692 1.7714
H13 2.1811 3.5199 2.5195 3.7729 1.0964 2.6915 4.0566 4.7432 1.7692 3.0979 4.2243 4.9306 1.7651 2.4079 3.6871 5.1071 3.7726 5.6463 4.9711
H14 2.2033 2.8703 2.4855 3.2175 1.0942 3.4811 2.7439 4.2953 1.7714 3.8504 2.9262 4.5000 1.7651 3.6871 4.3520 3.7726 2.1987 4.9711 4.8759
H15 2.1811 3.5199 2.5195 3.7729 2.6915 1.0964 4.7432 4.0566 3.0979 1.7692 4.9306 4.2243 2.4079 3.6871 1.7651 5.6463 4.9711 5.1071 3.7726
H16 2.2033 2.8703 2.4855 3.2175 3.4811 1.0942 4.2953 2.7439 3.8504 1.7714 4.5000 2.9262 3.6871 4.3520 1.7651 4.9711 4.8759 3.7726 2.1987
H17 3.5199 2.1811 3.7729 2.5195 4.0566 4.7432 1.0964 2.6915 4.2243 4.9306 1.7692 3.0979 5.1071 3.7726 5.6463 4.9711 1.7651 2.4079 3.6871
H18 2.8703 2.2033 3.2175 2.4855 2.7439 4.2953 1.0942 3.4811 2.9262 4.5000 1.7714 3.8504 3.7726 2.1987 4.9711 4.8759 1.7651 3.6871 4.3520
H19 3.5199 2.1811 3.7729 2.5195 4.7432 4.0566 2.6915 1.0964 4.9306 4.2243 3.0979 1.7692 5.6463 4.9711 5.1071 3.7726 2.4079 3.6871 1.7651
H20 2.8703 2.2033 3.2175 2.4855 4.2953 2.7439 3.4811 1.0942 4.5000 2.9262 3.8504 1.7714 4.9711 4.8759 3.7726 2.1987 3.6871 4.3520 1.7651
Maximum atom distance is 5.6463Å 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 114.277 C1 C2 C8 114.277
C2 C1 C5 114.277 C2 C1 C6 114.277
C5 C1 C6 106.285 C7 C2 C8 106.285
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 106.954 C1 C5 H9 110.638
C1 C5 H13 110.763 C1 C5 H14 113.928
C1 C6 H10 110.638 C1 C6 H15 110.763
C1 C6 H16 113.928 C2 C1 H3 106.954
C2 C7 H11 110.638 C2 C7 H17 110.763
C2 C7 H18 113.928 C2 C8 H12 110.638
C2 C8 H19 110.763 C2 C8 H20 113.928
H3 C1 C5 107.330 H3 C1 C6 107.330
H4 C2 C7 107.330 H4 C2 C8 107.330
H9 C5 H13 107.134 H9 C5 H14 107.429
H10 C6 H15 107.134 H10 C6 H16 107.429
H11 C7 H17 107.134 H11 C7 H18 107.429
H12 C8 H19 107.134 H12 C8 H20 107.429
H13 C5 H14 106.627 H15 C6 H16 106.627
H17 C7 H18 106.627 H19 C8 H20 106.627

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