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Geometry for C6H14 (Butane, 2,2-dimethyl-) 1A' C1

1910171554
InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 INChIKey=HNRMPXKDFBEGFZ-UHFFFAOYSA-N

B3LYP/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0301 -2.1965 0.0000   -2.1967 0.0134 0.0000
C2 0.8211 -0.8811 0.0000   -0.8874 0.8143 0.0000
C3 0.0000 0.4370 0.0000   0.4370 0.0033 0.0000
C4 0.9946 1.6163 0.0000   1.6086 1.0069 0.0000
C5 -0.8848 0.5322 1.2593   0.5390 -0.8807 1.2593
C6 -0.8848 0.5322 -1.2593   0.5390 -0.8807 -1.2593
H7 0.4669 2.5775 0.0000   2.5738 0.4866 0.0000
H8 0.7165 -3.0504 0.0000   -3.0558 0.6932 0.0000
H9 -0.2831 0.4476 2.1724   0.4498 -0.2797 2.1724
H10 -0.2831 0.4476 -2.1724   0.4498 -0.2797 -2.1724
H11 -1.6454 -0.2552 1.2837   -0.2426 -1.6473 1.2837
H12 -1.6454 -0.2552 -1.2837   -0.2426 -1.6473 -1.2837
H13 -1.4078 1.4952 1.2930   1.5059 -1.3963 1.2930
H14 -1.4078 1.4952 -1.2930   1.5059 -1.3963 -1.2930
H15 -0.6079 -2.2929 0.8848   -2.2882 -0.6254 0.8848
H16 -0.6079 -2.2929 -0.8848   -2.2882 -0.6254 -0.8848
H17 1.4831 -0.8681 0.8773   -0.8794 1.4764 0.8773
H18 1.4831 -0.8681 -0.8773   -0.8794 1.4764 -0.8773
H19 1.6407 1.5895 0.8858   1.5770 1.6528 0.8858
H20 1.6407 1.5895 -0.8858   1.5770 1.6528 -0.8858
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5349 2.6336 3.9329 3.1415 3.1415 4.7939 1.0955 3.4364 3.4364 2.8677 2.8677 4.1675 4.1675 1.0951 1.0951 2.1553 2.1553 4.2086 4.2086
C2 1.5349 1.5529 2.5034 2.5482 2.5482 3.4767 2.1718 2.7756 2.7756 2.8501 2.8501 3.5052 3.5052 2.1950 2.1950 1.0992 1.0992 2.7497 2.7497
C3 2.6336 1.5529 1.5427 1.5420 1.5420 2.1908 3.5602 2.1908 2.1908 2.1987 2.1987 2.1849 2.1849 2.9334 2.9334 2.1616 2.1616 2.1920 2.1920
C4 3.9329 2.5034 1.5427 2.5086 2.5086 1.0965 4.6749 2.7781 2.7781 3.4813 3.4813 2.7310 2.7310 4.3166 4.3166 2.6797 2.6797 1.0967 1.0967
C5 3.1415 2.5482 1.5420 2.5086 2.5186 2.7561 4.1213 1.0968 3.4851 1.0950 2.7687 1.0963 2.7776 2.8633 3.5574 2.7773 3.4832 2.7632 3.4781
C6 3.1415 2.5482 1.5420 2.5086 2.5186 2.7561 4.1213 3.4851 1.0968 2.7687 1.0950 2.7776 1.0963 3.5574 2.8633 3.4832 2.7773 3.4781 2.7632
H7 4.7939 3.4767 2.1908 1.0965 2.7561 2.7561 5.6334 3.1334 3.1334 3.7595 3.7595 2.5215 2.5215 5.0654 5.0654 3.6979 3.6979 1.7715 1.7715
H8 1.0955 2.1718 3.5602 4.6749 4.1213 4.1213 5.6334 4.2373 4.2373 3.8781 3.8781 5.1814 5.1814 1.7637 1.7637 2.4738 2.4738 4.8133 4.8133
H9 3.4364 2.7756 2.1908 2.7781 1.0968 3.4851 3.1334 4.2373 4.3449 1.7719 3.7808 1.7708 3.7910 3.0453 4.1186 2.5549 3.7619 2.5808 3.7892
H10 3.4364 2.7756 2.1908 2.7781 3.4851 1.0968 3.1334 4.2373 4.3449 3.7808 1.7719 3.7910 1.7708 4.1186 3.0453 3.7619 2.5549 3.7892 2.5808
H11 2.8677 2.8501 2.1987 3.4813 1.0950 2.7687 3.7595 3.8781 1.7719 3.7808 2.5675 1.7664 3.1241 2.3212 3.1514 3.2137 3.8513 3.7894 4.3483
H12 2.8677 2.8501 2.1987 3.4813 2.7687 1.0950 3.7595 3.8781 3.7808 1.7719 2.5675 3.1241 1.7664 3.1514 2.3212 3.8513 3.2137 4.3483 3.7894
H13 4.1675 3.5052 2.1849 2.7310 1.0963 2.7776 2.5215 5.1814 1.7708 3.7910 1.7664 3.1241 2.5861 3.8931 4.4421 3.7570 4.3189 3.0770 3.7483
H14 4.1675 3.5052 2.1849 2.7310 2.7776 1.0963 2.5215 5.1814 3.7910 1.7708 3.1241 1.7664 2.5861 4.4421 3.8931 4.3189 3.7570 3.7483 3.0770
H15 1.0951 2.1950 2.9334 4.3166 2.8633 3.5574 5.0654 1.7637 3.0453 4.1186 2.3212 3.1514 3.8931 4.4421 1.7697 2.5302 3.0834 4.4866 4.8233
H16 1.0951 2.1950 2.9334 4.3166 3.5574 2.8633 5.0654 1.7637 4.1186 3.0453 3.1514 2.3212 4.4421 3.8931 1.7697 3.0834 2.5302 4.8233 4.4866
H17 2.1553 1.0992 2.1616 2.6797 2.7773 3.4832 3.6979 2.4738 2.5549 3.7619 3.2137 3.8513 3.7570 4.3189 2.5302 3.0834 1.7547 2.4627 3.0288
H18 2.1553 1.0992 2.1616 2.6797 3.4832 2.7773 3.6979 2.4738 3.7619 2.5549 3.8513 3.2137 4.3189 3.7570 3.0834 2.5302 1.7547 3.0288 2.4627
H19 4.2086 2.7497 2.1920 1.0967 2.7632 3.4781 1.7715 4.8133 2.5808 3.7892 3.7894 4.3483 3.0770 3.7483 4.4866 4.8233 2.4627 3.0288 1.7716
H20 4.2086 2.7497 2.1920 1.0967 3.4781 2.7632 1.7715 4.8133 3.7892 2.5808 4.3483 3.7894 3.7483 3.0770 4.8233 4.4866 3.0288 2.4627 1.7716
Maximum atom distance is 5.6334Å between atoms H7 and H8.
picture of Butane, 2,2-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 117.062 C2 C3 C4 107.937
C2 C3 C5 110.844 C2 C3 C6 110.844
C4 C3 C5 108.827 C4 C3 C6 108.827
C5 C3 C6 109.504
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H17 108.694 C1 C2 H18 108.694
C2 C1 H8 110.188 C2 C1 H15 112.065
C2 C1 H16 112.065 C3 C2 H17 107.962
C3 C2 H18 107.962 C3 C4 H7 111.090
C3 C4 H19 111.171 C3 C4 H20 111.171
C3 C5 H9 111.121 C3 C5 H11 111.860
C3 C5 H13 110.677 C3 C6 H10 111.121
C3 C6 H12 111.860 C3 C6 H14 110.677
H7 C4 H19 107.751 H7 C4 H20 107.751
H8 C1 H15 107.242 H8 C1 H16 107.242
H9 C5 H11 107.878 H9 C5 H13 107.689
H10 C6 H12 107.878 H10 C6 H14 107.689
H11 C5 H13 107.433 H12 C6 H14 107.433
H15 C1 H16 107.799 H17 C2 H18 105.917
H19 C4 H20 107.742

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