|
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 C6H12 (Cyclohexane)
1A1g Chair
1910171554
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 INChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N
PBEPBE/6-31G
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-1.4730 |
0.2325 |
|
0.0000 |
-1.4730 |
0.2325 |
| C2 |
-1.2756 |
0.7365 |
0.2325 |
|
-1.2756 |
0.7365 |
0.2325 |
| C3 |
1.2756 |
0.7365 |
0.2325 |
|
1.2756 |
0.7365 |
0.2325 |
| C4 |
0.0000 |
1.4730 |
-0.2325 |
|
0.0000 |
1.4730 |
-0.2325 |
| C5 |
-1.2756 |
-0.7365 |
-0.2325 |
|
-1.2756 |
-0.7365 |
-0.2325 |
| C6 |
1.2756 |
-0.7365 |
-0.2325 |
|
1.2756 |
-0.7365 |
-0.2325 |
| H7 |
0.0000 |
-1.5338 |
1.3405 |
|
0.0000 |
-1.5338 |
1.3405 |
| H8 |
-1.3283 |
0.7669 |
1.3405 |
|
-1.3283 |
0.7669 |
1.3405 |
| H9 |
1.3283 |
0.7669 |
1.3405 |
|
1.3283 |
0.7669 |
1.3405 |
| H10 |
0.0000 |
1.5338 |
-1.3405 |
|
0.0000 |
1.5338 |
-1.3405 |
| H11 |
-1.3283 |
-0.7669 |
-1.3405 |
|
-1.3283 |
-0.7669 |
-1.3405 |
| H12 |
1.3283 |
-0.7669 |
-1.3405 |
|
1.3283 |
-0.7669 |
-1.3405 |
| H13 |
0.0000 |
-2.5140 |
-0.1421 |
|
0.0000 |
-2.5140 |
-0.1421 |
| H14 |
-2.1772 |
1.2570 |
-0.1421 |
|
-2.1772 |
1.2570 |
-0.1421 |
| H15 |
2.1772 |
1.2570 |
-0.1421 |
|
2.1772 |
1.2570 |
-0.1421 |
| H16 |
0.0000 |
2.5140 |
0.1421 |
|
0.0000 |
2.5140 |
0.1421 |
| H17 |
-2.1772 |
-1.2570 |
0.1421 |
|
-2.1772 |
-1.2570 |
0.1421 |
| H18 |
2.1772 |
-1.2570 |
0.1421 |
|
2.1772 |
-1.2570 |
0.1421 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5513 |
2.5513 |
2.9824 |
1.5446 |
1.5446 |
1.1096 |
2.8300 |
2.8300 |
3.3933 |
2.1765 |
2.1765 |
1.1064 |
3.5119 |
3.5119 |
3.9880 |
2.1898 |
2.1898 |
| C2 |
2.5513 |
| 2.5513 |
1.5446 |
1.5446 |
2.9825 |
2.8300 |
1.1096 |
2.8300 |
2.1765 |
2.1765 |
3.3933 |
3.5119 |
1.1064 |
3.5119 |
2.1898 |
2.1898 |
3.9880 |
| C3 |
2.5513 |
2.5513 |
|
1.5446 |
2.9825 |
1.5446 |
2.8300 |
2.8300 |
1.1096 |
2.1765 |
3.3933 |
2.1765 |
3.5119 |
3.5119 |
1.1064 |
2.1898 |
3.9880 |
2.1898 |
| C4 |
2.9824 |
1.5446 |
1.5446 |
| 2.5513 |
2.5513 |
3.3933 |
2.1765 |
2.1765 |
1.1096 |
2.8300 |
2.8300 |
3.9880 |
2.1898 |
2.1898 |
1.1064 |
3.5119 |
3.5119 |
| C5 |
1.5446 |
1.5446 |
2.9825 |
2.5513 |
| 2.5513 |
2.1765 |
2.1765 |
3.3933 |
2.8300 |
1.1096 |
2.8300 |
2.1898 |
2.1898 |
3.9880 |
3.5119 |
1.1064 |
3.5119 |
| C6 |
1.5446 |
2.9825 |
1.5446 |
2.5513 |
2.5513 |
| 2.1765 |
3.3933 |
2.1765 |
2.8300 |
2.8300 |
1.1096 |
2.1898 |
3.9880 |
2.1898 |
3.5119 |
3.5119 |
1.1064 |
| H7 |
1.1096 |
2.8300 |
2.8300 |
3.3933 |
2.1765 |
2.1765 |
| 2.6565 |
2.6565 |
4.0739 |
3.0886 |
3.0886 |
1.7773 |
3.8375 |
3.8375 |
4.2214 |
2.5006 |
2.5006 |
| H8 |
2.8300 |
1.1096 |
2.8300 |
2.1765 |
2.1765 |
3.3933 |
2.6565 |
| 2.6565 |
3.0886 |
3.0886 |
4.0739 |
3.8375 |
1.7773 |
3.8375 |
2.5006 |
2.5006 |
4.2214 |
| H9 |
2.8300 |
2.8300 |
1.1096 |
2.1765 |
3.3933 |
2.1765 |
2.6565 |
2.6565 |
| 3.0886 |
4.0739 |
3.0886 |
3.8375 |
3.8375 |
1.7773 |
2.5006 |
4.2214 |
2.5006 |
| H10 |
3.3933 |
2.1765 |
2.1765 |
1.1096 |
2.8300 |
2.8300 |
4.0739 |
3.0886 |
3.0886 |
| 2.6565 |
2.6565 |
4.2214 |
2.5006 |
2.5006 |
1.7773 |
3.8375 |
3.8375 |
| H11 |
2.1765 |
2.1765 |
3.3933 |
2.8300 |
1.1096 |
2.8300 |
3.0886 |
3.0886 |
4.0739 |
2.6565 |
| 2.6565 |
2.5006 |
2.5006 |
4.2214 |
3.8375 |
1.7773 |
3.8375 |
| H12 |
2.1765 |
3.3933 |
2.1765 |
2.8300 |
2.8300 |
1.1096 |
3.0886 |
4.0739 |
3.0886 |
2.6565 |
2.6565 |
| 2.5006 |
4.2214 |
2.5006 |
3.8375 |
3.8375 |
1.7773 |
| H13 |
1.1064 |
3.5119 |
3.5119 |
3.9880 |
2.1898 |
2.1898 |
1.7773 |
3.8375 |
3.8375 |
4.2214 |
2.5006 |
2.5006 |
| 4.3544 |
4.3544 |
5.0361 |
2.5300 |
2.5300 |
| H14 |
3.5119 |
1.1064 |
3.5119 |
2.1898 |
2.1898 |
3.9880 |
3.8375 |
1.7773 |
3.8375 |
2.5006 |
2.5006 |
4.2214 |
4.3544 |
| 4.3544 |
2.5300 |
2.5300 |
5.0361 |
| H15 |
3.5119 |
3.5119 |
1.1064 |
2.1898 |
3.9880 |
2.1898 |
3.8375 |
3.8375 |
1.7773 |
2.5006 |
4.2214 |
2.5006 |
4.3544 |
4.3544 |
| 2.5300 |
5.0361 |
2.5300 |
| H16 |
3.9880 |
2.1898 |
2.1898 |
1.1064 |
3.5119 |
3.5119 |
4.2214 |
2.5006 |
2.5006 |
1.7773 |
3.8375 |
3.8375 |
5.0361 |
2.5300 |
2.5300 |
| 4.3544 |
4.3544 |
| H17 |
2.1898 |
2.1898 |
3.9880 |
3.5119 |
1.1064 |
3.5119 |
2.5006 |
2.5006 |
4.2214 |
3.8375 |
1.7773 |
3.8375 |
2.5300 |
2.5300 |
5.0361 |
4.3544 |
| 4.3544 |
| H18 |
2.1898 |
3.9880 |
2.1898 |
3.5119 |
3.5119 |
1.1064 |
2.5006 |
4.2214 |
2.5006 |
3.8375 |
3.8375 |
1.7773 |
2.5300 |
5.0361 |
2.5300 |
4.3544 |
4.3544 |
|
Maximum atom distance is 5.0361Å
between atoms H14 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
111.350 |
|
C1 |
C6 |
C3 |
111.350 |
|
C2 |
C4 |
C3 |
111.350 |
|
C4 |
C2 |
C5 |
111.350 |
|
C4 |
C3 |
C6 |
111.350 |
|
C5 |
C1 |
C6 |
111.350 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.068 |
|
C1 |
C5 |
H17 |
110.288 |
|
C1 |
C6 |
H12 |
109.068 |
|
C1 |
C6 |
H18 |
110.288 |
|
C2 |
C4 |
H10 |
109.068 |
|
C2 |
C4 |
H16 |
110.288 |
|
C2 |
C5 |
H11 |
109.068 |
|
C2 |
C5 |
H17 |
110.288 |
|
C3 |
C4 |
H10 |
109.068 |
|
C3 |
C4 |
H16 |
110.288 |
|
C3 |
C6 |
H12 |
109.068 |
|
C3 |
C6 |
H18 |
110.288 |
|
C4 |
C2 |
H8 |
109.068 |
|
C4 |
C2 |
H14 |
110.288 |
|
C4 |
C3 |
H9 |
109.068 |
|
C4 |
C3 |
H15 |
110.288 |
|
C5 |
C1 |
H7 |
109.068 |
|
C5 |
C1 |
H13 |
110.288 |
|
C5 |
C2 |
H8 |
109.068 |
|
C5 |
C2 |
H14 |
110.288 |
|
C6 |
C1 |
H7 |
109.068 |
|
C6 |
C1 |
H13 |
110.288 |
|
C6 |
C3 |
H9 |
109.068 |
|
C6 |
C3 |
H15 |
110.288 |
|
H7 |
C1 |
H13 |
106.649 |
|
H8 |
C2 |
H14 |
106.649 |
|
H9 |
C3 |
H15 |
106.649 |
|
H10 |
C4 |
H16 |
106.649 |
|
H11 |
C5 |
H17 |
106.649 |
|
H12 |
C6 |
H18 |
106.649 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.