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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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 |
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Maximum atom distance is 4.9176Å
between atoms H12 and H13.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.