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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 (Cyclohexane)
1A1g Chair
1910171554
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 INChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N
MP2=FULL/cc-pVDZ
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-1.4596 |
0.2345 |
|
-1.4596 |
0.0000 |
0.2345 |
| C2 |
-1.2640 |
0.7298 |
0.2345 |
|
0.7298 |
-1.2640 |
0.2345 |
| C3 |
1.2640 |
0.7298 |
0.2345 |
|
0.7298 |
1.2640 |
0.2345 |
| C4 |
0.0000 |
1.4596 |
-0.2345 |
|
1.4596 |
-0.0000 |
-0.2345 |
| C5 |
-1.2640 |
-0.7298 |
-0.2345 |
|
-0.7298 |
-1.2640 |
-0.2345 |
| C6 |
1.2640 |
-0.7298 |
-0.2345 |
|
-0.7298 |
1.2640 |
-0.2345 |
| H7 |
0.0000 |
-1.5076 |
1.3403 |
|
-1.5076 |
0.0000 |
1.3403 |
| H8 |
-1.3056 |
0.7538 |
1.3403 |
|
0.7538 |
-1.3056 |
1.3403 |
| H9 |
1.3056 |
0.7538 |
1.3403 |
|
0.7538 |
1.3056 |
1.3403 |
| H10 |
0.0000 |
1.5076 |
-1.3403 |
|
1.5076 |
-0.0000 |
-1.3403 |
| H11 |
-1.3056 |
-0.7538 |
-1.3403 |
|
-0.7538 |
-1.3056 |
-1.3403 |
| H12 |
1.3056 |
-0.7538 |
-1.3403 |
|
-0.7538 |
1.3056 |
-1.3403 |
| H13 |
0.0000 |
-2.5018 |
-0.1287 |
|
-2.5018 |
-0.0000 |
-0.1287 |
| H14 |
-2.1667 |
1.2509 |
-0.1287 |
|
1.2509 |
-2.1667 |
-0.1287 |
| H15 |
2.1667 |
1.2509 |
-0.1287 |
|
1.2509 |
2.1667 |
-0.1287 |
| H16 |
0.0000 |
2.5018 |
0.1287 |
|
2.5018 |
0.0000 |
0.1287 |
| H17 |
-2.1667 |
-1.2509 |
0.1287 |
|
-1.2509 |
-2.1667 |
0.1287 |
| H18 |
2.1667 |
-1.2509 |
0.1287 |
|
-1.2509 |
2.1667 |
0.1287 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5280 |
2.5280 |
2.9566 |
1.5331 |
1.5331 |
1.1068 |
2.7976 |
2.7976 |
3.3592 |
2.1640 |
2.1640 |
1.1038 |
3.4890 |
3.4890 |
3.9628 |
2.1792 |
2.1792 |
| C2 |
2.5280 |
| 2.5280 |
1.5331 |
1.5331 |
2.9566 |
2.7976 |
1.1068 |
2.7976 |
2.1640 |
2.1640 |
3.3592 |
3.4890 |
1.1038 |
3.4890 |
2.1792 |
2.1792 |
3.9628 |
| C3 |
2.5280 |
2.5280 |
|
1.5331 |
2.9566 |
1.5331 |
2.7976 |
2.7976 |
1.1068 |
2.1640 |
3.3592 |
2.1640 |
3.4890 |
3.4890 |
1.1038 |
2.1792 |
3.9628 |
2.1792 |
| C4 |
2.9566 |
1.5331 |
1.5331 |
| 2.5280 |
2.5280 |
3.3592 |
2.1640 |
2.1640 |
1.1068 |
2.7976 |
2.7976 |
3.9628 |
2.1792 |
2.1792 |
1.1038 |
3.4890 |
3.4890 |
| C5 |
1.5331 |
1.5331 |
2.9566 |
2.5280 |
| 2.5280 |
2.1640 |
2.1640 |
3.3592 |
2.7976 |
1.1068 |
2.7976 |
2.1792 |
2.1792 |
3.9628 |
3.4890 |
1.1038 |
3.4890 |
| C6 |
1.5331 |
2.9566 |
1.5331 |
2.5280 |
2.5280 |
| 2.1640 |
3.3592 |
2.1640 |
2.7976 |
2.7976 |
1.1068 |
2.1792 |
3.9628 |
2.1792 |
3.4890 |
3.4890 |
1.1038 |
| H7 |
1.1068 |
2.7976 |
2.7976 |
3.3592 |
2.1640 |
2.1640 |
| 2.6113 |
2.6113 |
4.0345 |
3.0755 |
3.0755 |
1.7738 |
3.8029 |
3.8029 |
4.1885 |
2.4956 |
2.4956 |
| H8 |
2.7976 |
1.1068 |
2.7976 |
2.1640 |
2.1640 |
3.3592 |
2.6113 |
| 2.6113 |
3.0755 |
3.0755 |
4.0345 |
3.8029 |
1.7738 |
3.8029 |
2.4956 |
2.4956 |
4.1885 |
| H9 |
2.7976 |
2.7976 |
1.1068 |
2.1640 |
3.3592 |
2.1640 |
2.6113 |
2.6113 |
| 3.0755 |
4.0345 |
3.0755 |
3.8029 |
3.8029 |
1.7738 |
2.4956 |
4.1885 |
2.4956 |
| H10 |
3.3592 |
2.1640 |
2.1640 |
1.1068 |
2.7976 |
2.7976 |
4.0345 |
3.0755 |
3.0755 |
| 2.6113 |
2.6113 |
4.1885 |
2.4956 |
2.4956 |
1.7738 |
3.8029 |
3.8029 |
| H11 |
2.1640 |
2.1640 |
3.3592 |
2.7976 |
1.1068 |
2.7976 |
3.0755 |
3.0755 |
4.0345 |
2.6113 |
| 2.6113 |
2.4956 |
2.4956 |
4.1885 |
3.8029 |
1.7738 |
3.8029 |
| H12 |
2.1640 |
3.3592 |
2.1640 |
2.7976 |
2.7976 |
1.1068 |
3.0755 |
4.0345 |
3.0755 |
2.6113 |
2.6113 |
| 2.4956 |
4.1885 |
2.4956 |
3.8029 |
3.8029 |
1.7738 |
| H13 |
1.1038 |
3.4890 |
3.4890 |
3.9628 |
2.1792 |
2.1792 |
1.7738 |
3.8029 |
3.8029 |
4.1885 |
2.4956 |
2.4956 |
| 4.3333 |
4.3333 |
5.0103 |
2.5150 |
2.5150 |
| H14 |
3.4890 |
1.1038 |
3.4890 |
2.1792 |
2.1792 |
3.9628 |
3.8029 |
1.7738 |
3.8029 |
2.4956 |
2.4956 |
4.1885 |
4.3333 |
| 4.3333 |
2.5150 |
2.5150 |
5.0103 |
| H15 |
3.4890 |
3.4890 |
1.1038 |
2.1792 |
3.9628 |
2.1792 |
3.8029 |
3.8029 |
1.7738 |
2.4956 |
4.1885 |
2.4956 |
4.3333 |
4.3333 |
| 2.5150 |
5.0103 |
2.5150 |
| H16 |
3.9628 |
2.1792 |
2.1792 |
1.1038 |
3.4890 |
3.4890 |
4.1885 |
2.4956 |
2.4956 |
1.7738 |
3.8029 |
3.8029 |
5.0103 |
2.5150 |
2.5150 |
| 4.3333 |
4.3333 |
| H17 |
2.1792 |
2.1792 |
3.9628 |
3.4890 |
1.1038 |
3.4890 |
2.4956 |
2.4956 |
4.1885 |
3.8029 |
1.7738 |
3.8029 |
2.5150 |
2.5150 |
5.0103 |
4.3333 |
| 4.3333 |
| H18 |
2.1792 |
3.9628 |
2.1792 |
3.4890 |
3.4890 |
1.1038 |
2.4956 |
4.1885 |
2.4956 |
3.8029 |
3.8029 |
1.7738 |
2.5150 |
5.0103 |
2.5150 |
4.3333 |
4.3333 |
|
Maximum atom distance is 5.0103Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
111.074 |
|
C1 |
C6 |
C3 |
111.074 |
|
C2 |
C4 |
C3 |
111.074 |
|
C4 |
C2 |
C5 |
111.074 |
|
C4 |
C3 |
C6 |
111.074 |
|
C5 |
C1 |
C6 |
111.074 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
109.047 |
|
C1 |
C5 |
H17 |
110.415 |
|
C1 |
C6 |
H12 |
109.047 |
|
C1 |
C6 |
H18 |
110.415 |
|
C2 |
C4 |
H10 |
109.047 |
|
C2 |
C4 |
H16 |
110.415 |
|
C2 |
C5 |
H11 |
109.047 |
|
C2 |
C5 |
H17 |
110.415 |
|
C3 |
C4 |
H10 |
109.047 |
|
C3 |
C4 |
H16 |
110.415 |
|
C3 |
C6 |
H12 |
109.047 |
|
C3 |
C6 |
H18 |
110.415 |
|
C4 |
C2 |
H8 |
109.047 |
|
C4 |
C2 |
H14 |
110.415 |
|
C4 |
C3 |
H9 |
109.047 |
|
C4 |
C3 |
H15 |
110.415 |
|
C5 |
C1 |
H7 |
109.047 |
|
C5 |
C1 |
H13 |
110.415 |
|
C5 |
C2 |
H8 |
109.047 |
|
C5 |
C2 |
H14 |
110.415 |
|
C6 |
C1 |
H7 |
109.047 |
|
C6 |
C1 |
H13 |
110.415 |
|
C6 |
C3 |
H9 |
109.047 |
|
C6 |
C3 |
H15 |
110.415 |
|
H7 |
C1 |
H13 |
106.726 |
|
H8 |
C2 |
H14 |
106.726 |
|
H9 |
C3 |
H15 |
106.726 |
|
H10 |
C4 |
H16 |
106.726 |
|
H11 |
C5 |
H17 |
106.726 |
|
H12 |
C6 |
H18 |
106.726 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.