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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 C6H12 (Cyclohexane)
1A1g Chair
1910171554
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 INChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N
B97D3/cc-pVTZ
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-1.4632 |
0.2303 |
|
-1.4632 |
0.0076 |
0.2303 |
| C2 |
-1.2672 |
0.7316 |
0.2303 |
|
0.7250 |
-1.2710 |
0.2303 |
| C3 |
1.2672 |
0.7316 |
0.2303 |
|
0.7382 |
1.2634 |
0.2303 |
| C4 |
0.0000 |
1.4632 |
-0.2303 |
|
1.4632 |
-0.0076 |
-0.2303 |
| C5 |
-1.2672 |
-0.7316 |
-0.2303 |
|
-0.7382 |
-1.2634 |
-0.2303 |
| C6 |
1.2672 |
-0.7316 |
-0.2303 |
|
-0.7250 |
1.2710 |
-0.2303 |
| H7 |
0.0000 |
-1.5242 |
1.3281 |
|
-1.5242 |
0.0079 |
1.3281 |
| H8 |
-1.3200 |
0.7621 |
1.3281 |
|
0.7552 |
-1.3239 |
1.3281 |
| H9 |
1.3200 |
0.7621 |
1.3281 |
|
0.7690 |
1.3160 |
1.3281 |
| H10 |
0.0000 |
1.5242 |
-1.3281 |
|
1.5242 |
-0.0079 |
-1.3281 |
| H11 |
-1.3200 |
-0.7621 |
-1.3281 |
|
-0.7690 |
-1.3160 |
-1.3281 |
| H12 |
1.3200 |
-0.7621 |
-1.3281 |
|
-0.7552 |
1.3239 |
-1.3281 |
| H13 |
0.0000 |
-2.4950 |
-0.1409 |
|
-2.4949 |
0.0129 |
-0.1409 |
| H14 |
-2.1607 |
1.2475 |
-0.1409 |
|
1.2363 |
-2.1671 |
-0.1409 |
| H15 |
2.1607 |
1.2475 |
-0.1409 |
|
1.2587 |
2.1542 |
-0.1409 |
| H16 |
0.0000 |
2.4950 |
0.1409 |
|
2.4949 |
-0.0129 |
0.1409 |
| H17 |
-2.1607 |
-1.2475 |
0.1409 |
|
-1.2587 |
-2.1542 |
0.1409 |
| H18 |
2.1607 |
-1.2475 |
0.1409 |
|
-1.2363 |
2.1671 |
0.1409 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5344 |
2.5344 |
2.9625 |
1.5340 |
1.5340 |
1.0995 |
2.8107 |
2.8107 |
3.3695 |
2.1593 |
2.1593 |
1.0965 |
3.4863 |
3.4863 |
3.9592 |
2.1733 |
2.1733 |
| C2 |
2.5344 |
| 2.5344 |
1.5340 |
1.5340 |
2.9625 |
2.8107 |
1.0995 |
2.8107 |
2.1593 |
2.1593 |
3.3695 |
3.4863 |
1.0965 |
3.4863 |
2.1733 |
2.1733 |
3.9592 |
| C3 |
2.5344 |
2.5344 |
|
1.5340 |
2.9625 |
1.5340 |
2.8107 |
2.8107 |
1.0995 |
2.1593 |
3.3695 |
2.1593 |
3.4863 |
3.4863 |
1.0965 |
2.1733 |
3.9592 |
2.1733 |
| C4 |
2.9625 |
1.5340 |
1.5340 |
| 2.5344 |
2.5344 |
3.3695 |
2.1593 |
2.1593 |
1.0995 |
2.8107 |
2.8107 |
3.9592 |
2.1733 |
2.1733 |
1.0965 |
3.4863 |
3.4863 |
| C5 |
1.5340 |
1.5340 |
2.9625 |
2.5344 |
| 2.5344 |
2.1593 |
2.1593 |
3.3695 |
2.8107 |
1.0995 |
2.8107 |
2.1733 |
2.1733 |
3.9592 |
3.4863 |
1.0965 |
3.4863 |
| C6 |
1.5340 |
2.9625 |
1.5340 |
2.5344 |
2.5344 |
| 2.1593 |
3.3695 |
2.1593 |
2.8107 |
2.8107 |
1.0995 |
2.1733 |
3.9592 |
2.1733 |
3.4863 |
3.4863 |
1.0965 |
| H7 |
1.0995 |
2.8107 |
2.8107 |
3.3695 |
2.1593 |
2.1593 |
| 2.6400 |
2.6400 |
4.0434 |
3.0625 |
3.0625 |
1.7608 |
3.8091 |
3.8091 |
4.1908 |
2.4809 |
2.4809 |
| H8 |
2.8107 |
1.0995 |
2.8107 |
2.1593 |
2.1593 |
3.3695 |
2.6400 |
| 2.6400 |
3.0625 |
3.0625 |
4.0434 |
3.8091 |
1.7608 |
3.8091 |
2.4809 |
2.4809 |
4.1908 |
| H9 |
2.8107 |
2.8107 |
1.0995 |
2.1593 |
3.3695 |
2.1593 |
2.6400 |
2.6400 |
| 3.0625 |
4.0434 |
3.0625 |
3.8091 |
3.8091 |
1.7608 |
2.4809 |
4.1908 |
2.4809 |
| H10 |
3.3695 |
2.1593 |
2.1593 |
1.0995 |
2.8107 |
2.8107 |
4.0434 |
3.0625 |
3.0625 |
| 2.6400 |
2.6400 |
4.1908 |
2.4809 |
2.4809 |
1.7608 |
3.8091 |
3.8091 |
| H11 |
2.1593 |
2.1593 |
3.3695 |
2.8107 |
1.0995 |
2.8107 |
3.0625 |
3.0625 |
4.0434 |
2.6400 |
| 2.6400 |
2.4809 |
2.4809 |
4.1908 |
3.8091 |
1.7608 |
3.8091 |
| H12 |
2.1593 |
3.3695 |
2.1593 |
2.8107 |
2.8107 |
1.0995 |
3.0625 |
4.0434 |
3.0625 |
2.6400 |
2.6400 |
| 2.4809 |
4.1908 |
2.4809 |
3.8091 |
3.8091 |
1.7608 |
| H13 |
1.0965 |
3.4863 |
3.4863 |
3.9592 |
2.1733 |
2.1733 |
1.7608 |
3.8091 |
3.8091 |
4.1908 |
2.4809 |
2.4809 |
| 4.3214 |
4.3214 |
4.9979 |
2.5108 |
2.5108 |
| H14 |
3.4863 |
1.0965 |
3.4863 |
2.1733 |
2.1733 |
3.9592 |
3.8091 |
1.7608 |
3.8091 |
2.4809 |
2.4809 |
4.1908 |
4.3214 |
| 4.3214 |
2.5108 |
2.5108 |
4.9979 |
| H15 |
3.4863 |
3.4863 |
1.0965 |
2.1733 |
3.9592 |
2.1733 |
3.8091 |
3.8091 |
1.7608 |
2.4809 |
4.1908 |
2.4809 |
4.3214 |
4.3214 |
| 2.5108 |
4.9979 |
2.5108 |
| H16 |
3.9592 |
2.1733 |
2.1733 |
1.0965 |
3.4863 |
3.4863 |
4.1908 |
2.4809 |
2.4809 |
1.7608 |
3.8091 |
3.8091 |
4.9979 |
2.5108 |
2.5108 |
| 4.3214 |
4.3214 |
| H17 |
2.1733 |
2.1733 |
3.9592 |
3.4863 |
1.0965 |
3.4863 |
2.4809 |
2.4809 |
4.1908 |
3.8091 |
1.7608 |
3.8091 |
2.5108 |
2.5108 |
4.9979 |
4.3214 |
| 4.3214 |
| H18 |
2.1733 |
3.9592 |
2.1733 |
3.4863 |
3.4863 |
1.0965 |
2.4809 |
4.1908 |
2.4809 |
3.8091 |
3.8091 |
1.7608 |
2.5108 |
4.9979 |
2.5108 |
4.3214 |
4.3214 |
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Maximum atom distance is 4.9979Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
111.637 |
|
C1 |
C6 |
C3 |
111.637 |
|
C2 |
C4 |
C3 |
111.637 |
|
C4 |
C2 |
C5 |
111.637 |
|
C4 |
C3 |
C6 |
111.637 |
|
C5 |
C1 |
C6 |
111.637 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
108.993 |
|
C1 |
C5 |
H17 |
110.459 |
|
C1 |
C6 |
H12 |
108.993 |
|
C1 |
C6 |
H18 |
110.459 |
|
C2 |
C4 |
H10 |
108.993 |
|
C2 |
C4 |
H16 |
110.459 |
|
C2 |
C5 |
H11 |
108.993 |
|
C2 |
C5 |
H17 |
110.459 |
|
C3 |
C4 |
H10 |
108.993 |
|
C3 |
C4 |
H16 |
110.459 |
|
C3 |
C6 |
H12 |
108.993 |
|
C3 |
C6 |
H18 |
110.459 |
|
C4 |
C2 |
H8 |
108.993 |
|
C4 |
C2 |
H14 |
110.459 |
|
C4 |
C3 |
H9 |
108.993 |
|
C4 |
C3 |
H15 |
110.459 |
|
C5 |
C1 |
H7 |
108.993 |
|
C5 |
C1 |
H13 |
110.459 |
|
C5 |
C2 |
H8 |
108.993 |
|
C5 |
C2 |
H14 |
110.459 |
|
C6 |
C1 |
H7 |
108.993 |
|
C6 |
C1 |
H13 |
110.459 |
|
C6 |
C3 |
H9 |
108.993 |
|
C6 |
C3 |
H15 |
110.459 |
|
H7 |
C1 |
H13 |
106.127 |
|
H8 |
C2 |
H14 |
106.127 |
|
H9 |
C3 |
H15 |
106.127 |
|
H10 |
C4 |
H16 |
106.127 |
|
H11 |
C5 |
H17 |
106.127 |
|
H12 |
C6 |
H18 |
106.127 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.