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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
B97D3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3910 |
|
0.0000 |
0.0000 |
1.3910 |
| C2 |
0.0000 |
1.1350 |
0.3414 |
|
0.0000 |
1.1350 |
0.3414 |
| C3 |
0.0000 |
-1.1350 |
0.3414 |
|
0.0000 |
-1.1350 |
0.3414 |
| C4 |
1.2559 |
0.7838 |
-0.4947 |
|
1.2559 |
0.7838 |
-0.4947 |
| C5 |
-1.2559 |
0.7838 |
-0.4947 |
|
-1.2559 |
0.7838 |
-0.4947 |
| C6 |
-1.2559 |
-0.7838 |
-0.4947 |
|
-1.2559 |
-0.7838 |
-0.4947 |
| C7 |
1.2559 |
-0.7838 |
-0.4947 |
|
1.2559 |
-0.7838 |
-0.4947 |
| H8 |
-0.8956 |
0.0000 |
2.0308 |
|
-0.8956 |
0.0000 |
2.0308 |
| H9 |
0.8956 |
0.0000 |
2.0308 |
|
0.8956 |
0.0000 |
2.0308 |
| H10 |
0.0000 |
2.1602 |
0.7347 |
|
0.0000 |
2.1602 |
0.7347 |
| H11 |
0.0000 |
-2.1602 |
0.7347 |
|
0.0000 |
-2.1602 |
0.7347 |
| H12 |
2.1647 |
1.1796 |
-0.0174 |
|
2.1647 |
1.1796 |
-0.0174 |
| H13 |
-2.1647 |
-1.1796 |
-0.0174 |
|
-2.1647 |
-1.1796 |
-0.0174 |
| H14 |
2.1647 |
-1.1796 |
-0.0174 |
|
2.1647 |
-1.1796 |
-0.0174 |
| H15 |
-2.1647 |
1.1796 |
-0.0174 |
|
-2.1647 |
1.1796 |
-0.0174 |
| H16 |
1.2056 |
-1.2080 |
-1.5080 |
|
1.2056 |
-1.2080 |
-1.5080 |
| H17 |
-1.2056 |
1.2080 |
-1.5080 |
|
-1.2056 |
1.2080 |
-1.5080 |
| H18 |
1.2056 |
1.2080 |
-1.5080 |
|
1.2056 |
1.2080 |
-1.5080 |
| H19 |
-1.2056 |
-1.2080 |
-1.5080 |
|
-1.2056 |
-1.2080 |
-1.5080 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5459 |
1.5459 |
2.3974 |
2.3974 |
2.3974 |
2.3974 |
1.1006 |
1.1006 |
2.2577 |
2.2577 |
2.8392 |
2.8392 |
2.8392 |
2.8392 |
3.3641 |
3.3641 |
3.3641 |
3.3641 |
| C2 |
1.5459 |
| 2.2699 |
1.5491 |
1.5491 |
2.4409 |
2.4409 |
2.2236 |
2.2236 |
1.0981 |
3.3186 |
2.1947 |
3.1893 |
3.1893 |
2.1947 |
3.2192 |
2.2089 |
2.2089 |
3.2192 |
| C3 |
1.5459 |
2.2699 |
| 2.4409 |
2.4409 |
1.5491 |
1.5491 |
2.2236 |
2.2236 |
3.3186 |
1.0981 |
3.1893 |
2.1947 |
2.1947 |
3.1893 |
2.2089 |
3.2192 |
3.2192 |
2.2089 |
| C4 |
2.3974 |
1.5491 |
2.4409 |
| 2.5118 |
2.9608 |
1.5675 |
3.4090 |
2.6688 |
2.2323 |
3.4286 |
1.1002 |
3.9728 |
2.2155 |
3.4764 |
2.2353 |
2.6956 |
1.0997 |
3.3246 |
| C5 |
2.3974 |
1.5491 |
2.4409 |
2.5118 |
|
1.5675 |
2.9608 |
2.6688 |
3.4090 |
2.2323 |
3.4286 |
3.4764 |
2.2155 |
3.9728 |
1.1002 |
3.3246 |
1.0997 |
2.6956 |
2.2353 |
| C6 |
2.3974 |
2.4409 |
1.5491 |
2.9608 |
1.5675 |
| 2.5118 |
2.6688 |
3.4090 |
3.4286 |
2.2323 |
3.9728 |
1.1002 |
3.4764 |
2.2155 |
2.6956 |
2.2353 |
3.3246 |
1.0997 |
| C7 |
2.3974 |
2.4409 |
1.5491 |
1.5675 |
2.9608 |
2.5118 |
| 3.4090 |
2.6688 |
3.4286 |
2.2323 |
2.2155 |
3.4764 |
1.1002 |
3.9728 |
1.0997 |
3.3246 |
2.2353 |
2.6956 |
| H8 |
1.1006 |
2.2236 |
2.2236 |
3.4090 |
2.6688 |
2.6688 |
3.4090 |
| 1.7912 |
2.6737 |
2.6737 |
3.8668 |
2.6828 |
3.8668 |
2.6828 |
4.2893 |
3.7522 |
4.2893 |
3.7522 |
| H9 |
1.1006 |
2.2236 |
2.2236 |
2.6688 |
3.4090 |
3.4090 |
2.6688 |
1.7912 |
| 2.6737 |
2.6737 |
2.6828 |
3.8668 |
2.6828 |
3.8668 |
3.7522 |
4.2893 |
3.7522 |
4.2893 |
| H10 |
2.2577 |
1.0981 |
3.3186 |
2.2323 |
2.2323 |
3.4286 |
3.4286 |
2.6737 |
2.6737 |
| 4.3204 |
2.4927 |
4.0504 |
4.0504 |
2.4927 |
4.2223 |
2.7185 |
2.7185 |
4.2223 |
| H11 |
2.2577 |
3.3186 |
1.0981 |
3.4286 |
3.4286 |
2.2323 |
2.2323 |
2.6737 |
2.6737 |
4.3204 |
| 4.0504 |
2.4927 |
2.4927 |
4.0504 |
2.7185 |
4.2223 |
4.2223 |
2.7185 |
| H12 |
2.8392 |
2.1947 |
3.1893 |
1.1002 |
3.4764 |
3.9728 |
2.2155 |
3.8668 |
2.6828 |
2.4927 |
4.0504 |
| 4.9305 |
2.3591 |
4.3294 |
2.9736 |
3.6854 |
1.7727 |
4.3911 |
| H13 |
2.8392 |
3.1893 |
2.1947 |
3.9728 |
2.2155 |
1.1002 |
3.4764 |
2.6828 |
3.8668 |
4.0504 |
2.4927 |
4.9305 |
| 4.3294 |
2.3591 |
3.6854 |
2.9736 |
4.3911 |
1.7727 |
| H14 |
2.8392 |
3.1893 |
2.1947 |
2.2155 |
3.9728 |
3.4764 |
1.1002 |
3.8668 |
2.6828 |
4.0504 |
2.4927 |
2.3591 |
4.3294 |
| 4.9305 |
1.7727 |
4.3911 |
2.9736 |
3.6854 |
| H15 |
2.8392 |
2.1947 |
3.1893 |
3.4764 |
1.1002 |
2.2155 |
3.9728 |
2.6828 |
3.8668 |
2.4927 |
4.0504 |
4.3294 |
2.3591 |
4.9305 |
| 4.3911 |
1.7727 |
3.6854 |
2.9736 |
| H16 |
3.3641 |
3.2192 |
2.2089 |
2.2353 |
3.3246 |
2.6956 |
1.0997 |
4.2893 |
3.7522 |
4.2223 |
2.7185 |
2.9736 |
3.6854 |
1.7727 |
4.3911 |
| 3.4134 |
2.4160 |
2.4113 |
| H17 |
3.3641 |
2.2089 |
3.2192 |
2.6956 |
1.0997 |
2.2353 |
3.3246 |
3.7522 |
4.2893 |
2.7185 |
4.2223 |
3.6854 |
2.9736 |
4.3911 |
1.7727 |
3.4134 |
| 2.4113 |
2.4160 |
| H18 |
3.3641 |
2.2089 |
3.2192 |
1.0997 |
2.6956 |
3.3246 |
2.2353 |
4.2893 |
3.7522 |
2.7185 |
4.2223 |
1.7727 |
4.3911 |
2.9736 |
3.6854 |
2.4160 |
2.4113 |
| 3.4134 |
| H19 |
3.3641 |
3.2192 |
2.2089 |
3.3246 |
2.2353 |
1.0997 |
2.6956 |
3.7522 |
4.2893 |
4.2223 |
2.7185 |
4.3911 |
1.7727 |
3.6854 |
2.9736 |
2.4113 |
2.4160 |
3.4134 |
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Maximum atom distance is 4.9305Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.538 |
|
C1 |
C2 |
C5 |
101.538 |
|
C1 |
C3 |
C6 |
101.538 |
|
C1 |
C3 |
C7 |
101.538 |
|
C2 |
C1 |
C3 |
94.406 |
|
C2 |
C4 |
C7 |
103.084 |
|
C2 |
C5 |
C6 |
103.084 |
|
C3 |
C6 |
C5 |
103.084 |
|
C3 |
C7 |
C4 |
103.084 |
|
C4 |
C2 |
C5 |
108.461 |
|
C6 |
C3 |
C7 |
108.461 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.211 |
|
C1 |
C3 |
H11 |
116.211 |
|
C2 |
C1 |
H8 |
113.288 |
|
C2 |
C1 |
H9 |
113.288 |
|
C2 |
C4 |
H12 |
110.797 |
|
C2 |
C4 |
H18 |
111.943 |
|
C2 |
C5 |
H15 |
110.797 |
|
C2 |
C5 |
H17 |
111.943 |
|
C3 |
C1 |
H8 |
113.288 |
|
C3 |
C1 |
H9 |
113.288 |
|
C3 |
C6 |
H13 |
110.797 |
|
C3 |
C6 |
H19 |
111.943 |
|
C3 |
C7 |
H14 |
110.797 |
|
C3 |
C7 |
H16 |
111.943 |
|
C4 |
C2 |
H10 |
113.854 |
|
C4 |
C7 |
H14 |
111.069 |
|
C4 |
C7 |
H16 |
112.760 |
|
C5 |
C2 |
H10 |
113.854 |
|
C5 |
C6 |
H13 |
111.069 |
|
C5 |
C6 |
H19 |
112.760 |
|
C6 |
C3 |
H11 |
113.854 |
|
C6 |
C5 |
H15 |
111.069 |
|
C6 |
C5 |
H17 |
112.760 |
|
C7 |
C3 |
H11 |
113.854 |
|
C7 |
C4 |
H12 |
111.069 |
|
C7 |
C4 |
H18 |
112.760 |
|
H8 |
C1 |
H9 |
108.829 |
|
H12 |
C4 |
H18 |
107.241 |
|
H13 |
C6 |
H19 |
107.241 |
|
H14 |
C7 |
H16 |
107.241 |
|
H15 |
C5 |
H17 |
107.241 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.