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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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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
QCISD/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3849 |
|
0.0000 |
0.0000 |
1.3849 |
| C2 |
0.0000 |
1.1307 |
0.3393 |
|
0.0000 |
1.1307 |
0.3393 |
| C3 |
0.0000 |
-1.1307 |
0.3393 |
|
0.0000 |
-1.1307 |
0.3393 |
| C4 |
1.2508 |
0.7803 |
-0.4923 |
|
1.2508 |
0.7803 |
-0.4923 |
| C5 |
-1.2508 |
0.7803 |
-0.4923 |
|
-1.2508 |
0.7803 |
-0.4923 |
| C6 |
-1.2508 |
-0.7803 |
-0.4923 |
|
-1.2508 |
-0.7803 |
-0.4923 |
| C7 |
1.2508 |
-0.7803 |
-0.4923 |
|
1.2508 |
-0.7803 |
-0.4923 |
| H8 |
-0.8940 |
0.0000 |
2.0235 |
|
-0.8940 |
0.0000 |
2.0235 |
| H9 |
0.8940 |
0.0000 |
2.0235 |
|
0.8940 |
0.0000 |
2.0235 |
| H10 |
0.0000 |
2.1555 |
0.7301 |
|
0.0000 |
2.1555 |
0.7301 |
| H11 |
0.0000 |
-2.1555 |
0.7301 |
|
0.0000 |
-2.1555 |
0.7301 |
| H12 |
2.1578 |
1.1748 |
-0.0148 |
|
2.1578 |
1.1748 |
-0.0148 |
| H13 |
-2.1578 |
-1.1748 |
-0.0148 |
|
-2.1578 |
-1.1748 |
-0.0148 |
| H14 |
2.1578 |
-1.1748 |
-0.0148 |
|
2.1578 |
-1.1748 |
-0.0148 |
| H15 |
-2.1578 |
1.1748 |
-0.0148 |
|
-2.1578 |
1.1748 |
-0.0148 |
| H16 |
1.2030 |
-1.2052 |
-1.5035 |
|
1.2030 |
-1.2052 |
-1.5035 |
| H17 |
-1.2030 |
1.2052 |
-1.5035 |
|
-1.2030 |
1.2052 |
-1.5035 |
| H18 |
1.2030 |
1.2052 |
-1.5035 |
|
1.2030 |
1.2052 |
-1.5035 |
| H19 |
-1.2030 |
-1.2052 |
-1.5035 |
|
-1.2030 |
-1.2052 |
-1.5035 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5400 |
1.5400 |
2.3869 |
2.3869 |
2.3869 |
2.3869 |
1.0987 |
1.0987 |
2.2527 |
2.2527 |
2.8276 |
2.8276 |
2.8276 |
2.8276 |
3.3529 |
3.3529 |
3.3529 |
3.3529 |
| C2 |
1.5400 |
| 2.2614 |
1.5424 |
1.5424 |
2.4306 |
2.4306 |
2.2168 |
2.2168 |
1.0968 |
3.3093 |
2.1871 |
3.1775 |
3.1775 |
2.1871 |
3.2093 |
2.2019 |
2.2019 |
3.2093 |
| C3 |
1.5400 |
2.2614 |
| 2.4306 |
2.4306 |
1.5424 |
1.5424 |
2.2168 |
2.2168 |
3.3093 |
1.0968 |
3.1775 |
2.1871 |
2.1871 |
3.1775 |
2.2019 |
3.2093 |
3.2093 |
2.2019 |
| C4 |
2.3869 |
1.5424 |
2.4306 |
| 2.5016 |
2.9485 |
1.5606 |
3.3968 |
2.6580 |
2.2249 |
3.4172 |
1.0982 |
3.9583 |
2.2074 |
3.4644 |
2.2287 |
2.6878 |
1.0979 |
3.3145 |
| C5 |
2.3869 |
1.5424 |
2.4306 |
2.5016 |
|
1.5606 |
2.9485 |
2.6580 |
3.3968 |
2.2249 |
3.4172 |
3.4644 |
2.2074 |
3.9583 |
1.0982 |
3.3145 |
1.0979 |
2.6878 |
2.2287 |
| C6 |
2.3869 |
2.4306 |
1.5424 |
2.9485 |
1.5606 |
| 2.5016 |
2.6580 |
3.3968 |
3.4172 |
2.2249 |
3.9583 |
1.0982 |
3.4644 |
2.2074 |
2.6878 |
2.2287 |
3.3145 |
1.0979 |
| C7 |
2.3869 |
2.4306 |
1.5424 |
1.5606 |
2.9485 |
2.5016 |
| 3.3968 |
2.6580 |
3.4172 |
2.2249 |
2.2074 |
3.4644 |
1.0982 |
3.9583 |
1.0979 |
3.3145 |
2.2287 |
2.6878 |
| H8 |
1.0987 |
2.2168 |
2.2168 |
3.3968 |
2.6580 |
2.6580 |
3.3968 |
| 1.7881 |
2.6680 |
2.6680 |
3.8533 |
2.6705 |
3.8533 |
2.6705 |
4.2766 |
3.7399 |
4.2766 |
3.7399 |
| H9 |
1.0987 |
2.2168 |
2.2168 |
2.6580 |
3.3968 |
3.3968 |
2.6580 |
1.7881 |
| 2.6680 |
2.6680 |
2.6705 |
3.8533 |
2.6705 |
3.8533 |
3.7399 |
4.2766 |
3.7399 |
4.2766 |
| H10 |
2.2527 |
1.0968 |
3.3093 |
2.2249 |
2.2249 |
3.4172 |
3.4172 |
2.6680 |
2.6680 |
| 4.3109 |
2.4845 |
4.0375 |
4.0375 |
2.4845 |
4.2108 |
2.7091 |
2.7091 |
4.2108 |
| H11 |
2.2527 |
3.3093 |
1.0968 |
3.4172 |
3.4172 |
2.2249 |
2.2249 |
2.6680 |
2.6680 |
4.3109 |
| 4.0375 |
2.4845 |
2.4845 |
4.0375 |
2.7091 |
4.2108 |
4.2108 |
2.7091 |
| H12 |
2.8276 |
2.1871 |
3.1775 |
1.0982 |
3.4644 |
3.9583 |
2.2074 |
3.8533 |
2.6705 |
2.4845 |
4.0375 |
| 4.9136 |
2.3495 |
4.3155 |
2.9651 |
3.6758 |
1.7687 |
4.3789 |
| H13 |
2.8276 |
3.1775 |
2.1871 |
3.9583 |
2.2074 |
1.0982 |
3.4644 |
2.6705 |
3.8533 |
4.0375 |
2.4845 |
4.9136 |
| 4.3155 |
2.3495 |
3.6758 |
2.9651 |
4.3789 |
1.7687 |
| H14 |
2.8276 |
3.1775 |
2.1871 |
2.2074 |
3.9583 |
3.4644 |
1.0982 |
3.8533 |
2.6705 |
4.0375 |
2.4845 |
2.3495 |
4.3155 |
| 4.9136 |
1.7687 |
4.3789 |
2.9651 |
3.6758 |
| H15 |
2.8276 |
2.1871 |
3.1775 |
3.4644 |
1.0982 |
2.2074 |
3.9583 |
2.6705 |
3.8533 |
2.4845 |
4.0375 |
4.3155 |
2.3495 |
4.9136 |
| 4.3789 |
1.7687 |
3.6758 |
2.9651 |
| H16 |
3.3529 |
3.2093 |
2.2019 |
2.2287 |
3.3145 |
2.6878 |
1.0979 |
4.2766 |
3.7399 |
4.2108 |
2.7091 |
2.9651 |
3.6758 |
1.7687 |
4.3789 |
| 3.4058 |
2.4105 |
2.4060 |
| H17 |
3.3529 |
2.2019 |
3.2093 |
2.6878 |
1.0979 |
2.2287 |
3.3145 |
3.7399 |
4.2766 |
2.7091 |
4.2108 |
3.6758 |
2.9651 |
4.3789 |
1.7687 |
3.4058 |
| 2.4060 |
2.4105 |
| H18 |
3.3529 |
2.2019 |
3.2093 |
1.0979 |
2.6878 |
3.3145 |
2.2287 |
4.2766 |
3.7399 |
2.7091 |
4.2108 |
1.7687 |
4.3789 |
2.9651 |
3.6758 |
2.4105 |
2.4060 |
| 3.4058 |
| H19 |
3.3529 |
3.2093 |
2.2019 |
3.3145 |
2.2287 |
1.0979 |
2.6878 |
3.7399 |
4.2766 |
4.2108 |
2.7091 |
4.3789 |
1.7687 |
3.6758 |
2.9651 |
2.4060 |
2.4105 |
3.4058 |
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Maximum atom distance is 4.9136Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.493 |
|
C1 |
C2 |
C5 |
101.493 |
|
C1 |
C3 |
C6 |
101.493 |
|
C1 |
C3 |
C7 |
101.493 |
|
C2 |
C1 |
C3 |
94.482 |
|
C2 |
C4 |
C7 |
103.132 |
|
C2 |
C5 |
C6 |
103.132 |
|
C3 |
C6 |
C5 |
103.132 |
|
C3 |
C7 |
C4 |
103.132 |
|
C4 |
C2 |
C5 |
108.380 |
|
C6 |
C3 |
C7 |
108.380 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.366 |
|
C1 |
C3 |
H11 |
116.366 |
|
C2 |
C1 |
H8 |
113.242 |
|
C2 |
C1 |
H9 |
113.242 |
|
C2 |
C4 |
H12 |
110.714 |
|
C2 |
C4 |
H18 |
111.922 |
|
C2 |
C5 |
H15 |
110.714 |
|
C2 |
C5 |
H17 |
111.922 |
|
C3 |
C1 |
H8 |
113.242 |
|
C3 |
C1 |
H9 |
113.242 |
|
C3 |
C6 |
H13 |
110.714 |
|
C3 |
C6 |
H19 |
111.922 |
|
C3 |
C7 |
H14 |
110.714 |
|
C3 |
C7 |
H16 |
111.922 |
|
C4 |
C2 |
H10 |
113.854 |
|
C4 |
C7 |
H14 |
111.050 |
|
C4 |
C7 |
H16 |
112.773 |
|
C5 |
C2 |
H10 |
113.854 |
|
C5 |
C6 |
H13 |
111.050 |
|
C5 |
C6 |
H19 |
112.773 |
|
C6 |
C3 |
H11 |
113.854 |
|
C6 |
C5 |
H15 |
111.050 |
|
C6 |
C5 |
H17 |
112.773 |
|
C7 |
C3 |
H11 |
113.854 |
|
C7 |
C4 |
H12 |
111.050 |
|
C7 |
C4 |
H18 |
112.773 |
|
H8 |
C1 |
H9 |
108.925 |
|
H12 |
C4 |
H18 |
107.297 |
|
H13 |
C6 |
H19 |
107.297 |
|
H14 |
C7 |
H16 |
107.297 |
|
H15 |
C5 |
H17 |
107.297 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.