return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C7H12 (Norbornane) 1A1 C2V

1910171554
InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2 INChIKey=UMRZSTCPUPJPOJ-UHFFFAOYSA-N

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3888   0.0000 0.0000 1.3888
C2 0.0000 1.1325 0.3402   0.0000 1.1325 0.3402
C3 0.0000 -1.1325 0.3402   0.0000 -1.1325 0.3402
C4 1.2546 0.7822 -0.4934   1.2546 0.7822 -0.4934
C5 -1.2546 0.7822 -0.4934   -1.2546 0.7822 -0.4934
C6 -1.2546 -0.7822 -0.4934   -1.2546 -0.7822 -0.4934
C7 1.2546 -0.7822 -0.4934   1.2546 -0.7822 -0.4934
H8 -0.8900 0.0000 2.0265   -0.8900 0.0000 2.0265
H9 0.8900 0.0000 2.0265   0.8900 0.0000 2.0265
H10 0.0000 2.1529 0.7291   0.0000 2.1529 0.7291
H11 0.0000 -2.1529 0.7291   0.0000 -2.1529 0.7291
H12 2.1595 1.1757 -0.0200   2.1595 1.1757 -0.0200
H13 -2.1595 -1.1757 -0.0200   -2.1595 -1.1757 -0.0200
H14 2.1595 -1.1757 -0.0200   2.1595 -1.1757 -0.0200
H15 -2.1595 1.1757 -0.0200   -2.1595 1.1757 -0.0200
H16 1.2078 -1.2053 -1.5014   1.2078 -1.2053 -1.5014
H17 -1.2078 1.2053 -1.5014   -1.2078 1.2053 -1.5014
H18 1.2078 1.2053 -1.5014   1.2078 1.2053 -1.5014
H19 -1.2078 -1.2053 -1.5014   -1.2078 -1.2053 -1.5014
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
C1 1.5434 1.5434 2.3935 2.3935 2.3935 2.3935 1.0949 1.0949 2.2517 2.2517 2.8338 2.8338 2.8338 2.8338 3.3563 3.3563 3.3563 3.3563
C2 1.5434 2.2649 1.5465 1.5465 2.4362 2.4362 2.2177 2.2177 1.0920 3.3083 2.1898 3.1813 3.1813 2.1898 3.2117 2.2035 2.2035 3.2117
C3 1.5434 2.2649 2.4362 2.4362 1.5465 1.5465 2.2177 2.2177 3.3083 1.0920 3.1813 2.1898 2.1898 3.1813 2.2035 3.2117 3.2117 2.2035
C4 2.3935 1.5465 2.4362 2.5091 2.9569 1.5645 3.4001 2.6636 2.2242 3.4181 1.0945 3.9640 2.2083 3.4691 2.2290 2.6941 1.0941 3.3210
C5 2.3935 1.5465 2.4362 2.5091 1.5645 2.9569 2.6636 3.4001 2.2242 3.4181 3.4691 2.2083 3.9640 1.0945 3.3210 1.0941 2.6941 2.2290
C6 2.3935 2.4362 1.5465 2.9569 1.5645 2.5091 2.6636 3.4001 3.4181 2.2242 3.9640 1.0945 3.4691 2.2083 2.6941 2.2290 3.3210 1.0941
C7 2.3935 2.4362 1.5465 1.5645 2.9569 2.5091 3.4001 2.6636 3.4181 2.2242 2.2083 3.4691 1.0945 3.9640 1.0941 3.3210 2.2290 2.6941
H8 1.0949 2.2177 2.2177 3.4001 2.6636 2.6636 3.4001 1.7801 2.6665 2.6665 3.8562 2.6799 3.8562 2.6799 4.2778 3.7416 4.2778 3.7416
H9 1.0949 2.2177 2.2177 2.6636 3.4001 3.4001 2.6636 1.7801 2.6665 2.6665 2.6799 3.8562 2.6799 3.8562 3.7416 4.2778 3.7416 4.2778
H10 2.2517 1.0920 3.3083 2.2242 2.2242 3.4181 3.4181 2.6665 2.6665 4.3057 2.4858 4.0378 4.0378 2.4858 4.2084 2.7077 2.7077 4.2084
H11 2.2517 3.3083 1.0920 3.4181 3.4181 2.2242 2.2242 2.6665 2.6665 4.3057 4.0378 2.4858 2.4858 4.0378 2.7077 4.2084 4.2084 2.7077
H12 2.8338 2.1898 3.1813 1.0945 3.4691 3.9640 2.2083 3.8562 2.6799 2.4858 4.0378 4.9176 2.3514 4.3190 2.9613 3.6789 1.7610 4.3820
H13 2.8338 3.1813 2.1898 3.9640 2.2083 1.0945 3.4691 2.6799 3.8562 4.0378 2.4858 4.9176 4.3190 2.3514 3.6789 2.9613 4.3820 1.7610
H14 2.8338 3.1813 2.1898 2.2083 3.9640 3.4691 1.0945 3.8562 2.6799 4.0378 2.4858 2.3514 4.3190 4.9176 1.7610 4.3820 2.9613 3.6789
H15 2.8338 2.1898 3.1813 3.4691 1.0945 2.2083 3.9640 2.6799 3.8562 2.4858 4.0378 4.3190 2.3514 4.9176 4.3820 1.7610 3.6789 2.9613
H16 3.3563 3.2117 2.2035 2.2290 3.3210 2.6941 1.0941 4.2778 3.7416 4.2084 2.7077 2.9613 3.6789 1.7610 4.3820 3.4126 2.4105 2.4156
H17 3.3563 2.2035 3.2117 2.6941 1.0941 2.2290 3.3210 3.7416 4.2778 2.7077 4.2084 3.6789 2.9613 4.3820 1.7610 3.4126 2.4156 2.4105
H18 3.3563 2.2035 3.2117 1.0941 2.6941 3.3210 2.2290 4.2778 3.7416 2.7077 4.2084 1.7610 4.3820 2.9613 3.6789 2.4105 2.4156 3.4126
H19 3.3563 3.2117 2.2035 3.3210 2.2290 1.0941 2.6941 3.7416 4.2778 4.2084 2.7077 4.3820 1.7610 3.6789 2.9613 2.4156 2.4105 3.4126
Maximum atom distance is 4.9176Å between atoms H12 and H13.
picture of Norbornane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 101.558 C1 C2 C5 101.558
C1 C3 C6 101.558 C1 C3 C7 101.558
C2 C1 C3 94.377 C2 C4 C7 103.080
C2 C5 C6 103.080 C3 C6 C5 103.080
C3 C7 C4 103.080 C4 C2 C5 108.437
C6 C3 C7 108.437
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.322 C1 C3 H11 116.322
C2 C1 H8 113.333 C2 C1 H9 113.333
C2 C4 H12 110.817 C2 C4 H18 112.010
C2 C5 H15 110.817 C2 C5 H17 112.010
C3 C1 H8 113.333 C3 C1 H9 113.333
C3 C6 H13 110.817 C3 C6 H19 112.010
C3 C7 H14 110.817 C3 C7 H16 112.010
C4 C2 H10 113.797 C4 C7 H14 111.086
C4 C7 H16 112.754 C5 C2 H10 113.797
C5 C6 H13 111.086 C5 C6 H19 112.754
C6 C3 H11 113.797 C6 C5 H15 111.086
C6 C5 H17 112.754 C7 C3 H11 113.797
C7 C4 H12 111.086 C7 C4 H18 112.754
H8 C1 H9 108.704 H12 C4 H18 107.154
H13 C6 H19 107.154 H14 C7 H16 107.154
H15 C5 H17 107.154

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