|
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
MP2/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3809 |
|
0.0000 |
0.0000 |
1.3809 |
| C2 |
0.0000 |
1.1273 |
0.3387 |
|
0.0000 |
1.1273 |
0.3387 |
| C3 |
0.0000 |
-1.1273 |
0.3387 |
|
0.0000 |
-1.1273 |
0.3387 |
| C4 |
1.2460 |
0.7777 |
-0.4910 |
|
1.2460 |
0.7777 |
-0.4910 |
| C5 |
-1.2460 |
0.7777 |
-0.4910 |
|
-1.2460 |
0.7777 |
-0.4910 |
| C6 |
-1.2460 |
-0.7777 |
-0.4910 |
|
-1.2460 |
-0.7777 |
-0.4910 |
| C7 |
1.2460 |
-0.7777 |
-0.4910 |
|
1.2460 |
-0.7777 |
-0.4910 |
| H8 |
-0.8900 |
0.0000 |
2.0134 |
|
-0.8900 |
0.0000 |
2.0134 |
| H9 |
0.8900 |
0.0000 |
2.0134 |
|
0.8900 |
0.0000 |
2.0134 |
| H10 |
0.0000 |
2.1463 |
0.7265 |
|
0.0000 |
2.1463 |
0.7265 |
| H11 |
0.0000 |
-2.1463 |
0.7265 |
|
0.0000 |
-2.1463 |
0.7265 |
| H12 |
2.1476 |
1.1685 |
-0.0161 |
|
2.1476 |
1.1685 |
-0.0161 |
| H13 |
-2.1476 |
-1.1685 |
-0.0161 |
|
-2.1476 |
-1.1685 |
-0.0161 |
| H14 |
2.1476 |
-1.1685 |
-0.0161 |
|
2.1476 |
-1.1685 |
-0.0161 |
| H15 |
-2.1476 |
1.1685 |
-0.0161 |
|
-2.1476 |
1.1685 |
-0.0161 |
| H16 |
1.1966 |
-1.2008 |
-1.4954 |
|
1.1966 |
-1.2008 |
-1.4954 |
| H17 |
-1.1966 |
1.2008 |
-1.4954 |
|
-1.1966 |
1.2008 |
-1.4954 |
| H18 |
1.1966 |
1.2008 |
-1.4954 |
|
1.1966 |
1.2008 |
-1.4954 |
| H19 |
-1.1966 |
-1.2008 |
-1.4954 |
|
-1.1966 |
-1.2008 |
-1.4954 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5352 |
1.5352 |
2.3793 |
2.3793 |
2.3793 |
2.3793 |
1.0919 |
1.0919 |
2.2438 |
2.2438 |
2.8159 |
2.8159 |
2.8159 |
2.8159 |
3.3387 |
3.3387 |
3.3387 |
3.3387 |
| C2 |
1.5352 |
| 2.2546 |
1.5372 |
1.5372 |
2.4228 |
2.4228 |
2.2062 |
2.2062 |
1.0903 |
3.2964 |
2.1771 |
3.1637 |
3.1637 |
2.1771 |
3.1963 |
2.1912 |
2.1912 |
3.1963 |
| C3 |
1.5352 |
2.2546 |
| 2.4228 |
2.4228 |
1.5372 |
1.5372 |
2.2062 |
2.2062 |
3.2964 |
1.0903 |
3.1637 |
2.1771 |
2.1771 |
3.1637 |
2.1912 |
3.1963 |
3.1963 |
2.1912 |
| C4 |
2.3793 |
1.5372 |
2.4228 |
| 2.4920 |
2.9376 |
1.5555 |
3.3822 |
2.6464 |
2.2153 |
3.4036 |
1.0914 |
3.9408 |
2.1969 |
3.4489 |
2.2195 |
2.6748 |
1.0910 |
3.3000 |
| C5 |
2.3793 |
1.5372 |
2.4228 |
2.4920 |
|
1.5555 |
2.9376 |
2.6464 |
3.3822 |
2.2153 |
3.4036 |
3.4489 |
2.1969 |
3.9408 |
1.0914 |
3.3000 |
1.0910 |
2.6748 |
2.2195 |
| C6 |
2.3793 |
2.4228 |
1.5372 |
2.9376 |
1.5555 |
| 2.4920 |
2.6464 |
3.3822 |
3.4036 |
2.2153 |
3.9408 |
1.0914 |
3.4489 |
2.1969 |
2.6748 |
2.2195 |
3.3000 |
1.0910 |
| C7 |
2.3793 |
2.4228 |
1.5372 |
1.5555 |
2.9376 |
2.4920 |
| 3.3822 |
2.6464 |
3.4036 |
2.2153 |
2.1969 |
3.4489 |
1.0914 |
3.9408 |
1.0910 |
3.3000 |
2.2195 |
2.6748 |
| H8 |
1.0919 |
2.2062 |
2.2062 |
3.3822 |
2.6464 |
2.6464 |
3.3822 |
| 1.7800 |
2.6561 |
2.6561 |
3.8356 |
2.6582 |
3.8356 |
2.6582 |
4.2554 |
3.7213 |
4.2554 |
3.7213 |
| H9 |
1.0919 |
2.2062 |
2.2062 |
2.6464 |
3.3822 |
3.3822 |
2.6464 |
1.7800 |
| 2.6561 |
2.6561 |
2.6582 |
3.8356 |
2.6582 |
3.8356 |
3.7213 |
4.2554 |
3.7213 |
4.2554 |
| H10 |
2.2438 |
1.0903 |
3.2964 |
2.2153 |
2.2153 |
3.4036 |
3.4036 |
2.6561 |
2.6561 |
| 4.2925 |
2.4738 |
4.0189 |
4.0189 |
2.4738 |
4.1919 |
2.6950 |
2.6950 |
4.1919 |
| H11 |
2.2438 |
3.2964 |
1.0903 |
3.4036 |
3.4036 |
2.2153 |
2.2153 |
2.6561 |
2.6561 |
4.2925 |
| 4.0189 |
2.4738 |
2.4738 |
4.0189 |
2.6950 |
4.1919 |
4.1919 |
2.6950 |
| H12 |
2.8159 |
2.1771 |
3.1637 |
1.0914 |
3.4489 |
3.9408 |
2.1969 |
3.8356 |
2.6582 |
2.4738 |
4.0189 |
| 4.8898 |
2.3370 |
4.2952 |
2.9506 |
3.6570 |
1.7589 |
4.3573 |
| H13 |
2.8159 |
3.1637 |
2.1771 |
3.9408 |
2.1969 |
1.0914 |
3.4489 |
2.6582 |
3.8356 |
4.0189 |
2.4738 |
4.8898 |
| 4.2952 |
2.3370 |
3.6570 |
2.9506 |
4.3573 |
1.7589 |
| H14 |
2.8159 |
3.1637 |
2.1771 |
2.1969 |
3.9408 |
3.4489 |
1.0914 |
3.8356 |
2.6582 |
4.0189 |
2.4738 |
2.3370 |
4.2952 |
| 4.8898 |
1.7589 |
4.3573 |
2.9506 |
3.6570 |
| H15 |
2.8159 |
2.1771 |
3.1637 |
3.4489 |
1.0914 |
2.1969 |
3.9408 |
2.6582 |
3.8356 |
2.4738 |
4.0189 |
4.2952 |
2.3370 |
4.8898 |
| 4.3573 |
1.7589 |
3.6570 |
2.9506 |
| H16 |
3.3387 |
3.1963 |
2.1912 |
2.2195 |
3.3000 |
2.6748 |
1.0910 |
4.2554 |
3.7213 |
4.1919 |
2.6950 |
2.9506 |
3.6570 |
1.7589 |
4.3573 |
| 3.3905 |
2.4016 |
2.3933 |
| H17 |
3.3387 |
2.1912 |
3.1963 |
2.6748 |
1.0910 |
2.2195 |
3.3000 |
3.7213 |
4.2554 |
2.6950 |
4.1919 |
3.6570 |
2.9506 |
4.3573 |
1.7589 |
3.3905 |
| 2.3933 |
2.4016 |
| H18 |
3.3387 |
2.1912 |
3.1963 |
1.0910 |
2.6748 |
3.3000 |
2.2195 |
4.2554 |
3.7213 |
2.6950 |
4.1919 |
1.7589 |
4.3573 |
2.9506 |
3.6570 |
2.4016 |
2.3933 |
| 3.3905 |
| H19 |
3.3387 |
3.1963 |
2.1912 |
3.3000 |
2.2195 |
1.0910 |
2.6748 |
3.7213 |
4.2554 |
4.1919 |
2.6950 |
4.3573 |
1.7589 |
3.6570 |
2.9506 |
2.3933 |
2.4016 |
3.3905 |
|
Maximum atom distance is 4.8898Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.503 |
|
C1 |
C2 |
C5 |
101.503 |
|
C1 |
C3 |
C6 |
101.503 |
|
C1 |
C3 |
C7 |
101.503 |
|
C2 |
C1 |
C3 |
94.495 |
|
C2 |
C4 |
C7 |
103.143 |
|
C2 |
C5 |
C6 |
103.143 |
|
C3 |
C6 |
C5 |
103.143 |
|
C3 |
C7 |
C4 |
103.143 |
|
C4 |
C2 |
C5 |
108.298 |
|
C6 |
C3 |
C7 |
108.298 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.411 |
|
C1 |
C3 |
H11 |
116.411 |
|
C2 |
C1 |
H8 |
113.158 |
|
C2 |
C1 |
H9 |
113.158 |
|
C2 |
C4 |
H12 |
110.693 |
|
C2 |
C4 |
H18 |
111.843 |
|
C2 |
C5 |
H15 |
110.693 |
|
C2 |
C5 |
H17 |
111.843 |
|
C3 |
C1 |
H8 |
113.158 |
|
C3 |
C1 |
H9 |
113.158 |
|
C3 |
C6 |
H13 |
110.693 |
|
C3 |
C6 |
H19 |
111.843 |
|
C3 |
C7 |
H14 |
110.693 |
|
C3 |
C7 |
H16 |
111.843 |
|
C4 |
C2 |
H10 |
113.859 |
|
C4 |
C7 |
H14 |
110.981 |
|
C4 |
C7 |
H16 |
112.815 |
|
C5 |
C2 |
H10 |
113.859 |
|
C5 |
C6 |
H13 |
110.981 |
|
C5 |
C6 |
H19 |
112.815 |
|
C6 |
C3 |
H11 |
113.859 |
|
C6 |
C5 |
H15 |
110.981 |
|
C6 |
C5 |
H17 |
112.815 |
|
C7 |
C3 |
H11 |
113.859 |
|
C7 |
C4 |
H12 |
110.981 |
|
C7 |
C4 |
H18 |
112.815 |
|
H8 |
C1 |
H9 |
109.193 |
|
H12 |
C4 |
H18 |
107.404 |
|
H13 |
C6 |
H19 |
107.404 |
|
H14 |
C7 |
H16 |
107.404 |
|
H15 |
C5 |
H17 |
107.404 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.