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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/3-21G
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-1.4729 |
0.2425 |
|
-1.4729 |
-0.0000 |
0.2425 |
| C2 |
-1.2755 |
0.7364 |
0.2425 |
|
0.7364 |
-1.2755 |
0.2425 |
| C3 |
1.2755 |
0.7364 |
0.2425 |
|
0.7364 |
1.2755 |
0.2425 |
| C4 |
0.0000 |
1.4729 |
-0.2425 |
|
1.4729 |
0.0000 |
-0.2425 |
| C5 |
-1.2755 |
-0.7364 |
-0.2425 |
|
-0.7364 |
-1.2755 |
-0.2425 |
| C6 |
1.2755 |
-0.7364 |
-0.2425 |
|
-0.7364 |
1.2755 |
-0.2425 |
| H7 |
0.0000 |
-1.5015 |
1.3410 |
|
-1.5015 |
-0.0000 |
1.3410 |
| H8 |
-1.3003 |
0.7507 |
1.3410 |
|
0.7507 |
-1.3003 |
1.3410 |
| H9 |
1.3003 |
0.7507 |
1.3410 |
|
0.7507 |
1.3003 |
1.3410 |
| H10 |
0.0000 |
1.5015 |
-1.3410 |
|
1.5015 |
0.0000 |
-1.3410 |
| H11 |
-1.3003 |
-0.7507 |
-1.3410 |
|
-0.7507 |
-1.3003 |
-1.3410 |
| H12 |
1.3003 |
-0.7507 |
-1.3410 |
|
-0.7507 |
1.3003 |
-1.3410 |
| H13 |
0.0000 |
-2.5088 |
-0.1199 |
|
-2.5088 |
0.0000 |
-0.1199 |
| H14 |
-2.1727 |
1.2544 |
-0.1199 |
|
1.2544 |
-2.1727 |
-0.1199 |
| H15 |
2.1727 |
1.2544 |
-0.1199 |
|
1.2544 |
2.1727 |
-0.1199 |
| H16 |
0.0000 |
2.5088 |
0.1199 |
|
2.5088 |
-0.0000 |
0.1199 |
| H17 |
-2.1727 |
-1.2544 |
0.1199 |
|
-1.2544 |
-2.1727 |
0.1199 |
| H18 |
2.1727 |
-1.2544 |
0.1199 |
|
-1.2544 |
2.1727 |
0.1199 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.5511 |
2.5511 |
2.9854 |
1.5507 |
1.5507 |
1.0989 |
2.8003 |
2.8003 |
3.3696 |
2.1726 |
2.1726 |
1.0975 |
3.5057 |
3.5057 |
3.9836 |
2.1871 |
2.1871 |
| C2 |
2.5511 |
| 2.5511 |
1.5507 |
1.5507 |
2.9854 |
2.8003 |
1.0989 |
2.8003 |
2.1726 |
2.1726 |
3.3696 |
3.5057 |
1.0975 |
3.5057 |
2.1871 |
2.1871 |
3.9836 |
| C3 |
2.5511 |
2.5511 |
|
1.5507 |
2.9854 |
1.5507 |
2.8003 |
2.8003 |
1.0989 |
2.1726 |
3.3696 |
2.1726 |
3.5057 |
3.5057 |
1.0975 |
2.1871 |
3.9836 |
2.1871 |
| C4 |
2.9854 |
1.5507 |
1.5507 |
| 2.5511 |
2.5511 |
3.3696 |
2.1726 |
2.1726 |
1.0989 |
2.8003 |
2.8003 |
3.9836 |
2.1871 |
2.1871 |
1.0975 |
3.5057 |
3.5057 |
| C5 |
1.5507 |
1.5507 |
2.9854 |
2.5511 |
| 2.5511 |
2.1726 |
2.1726 |
3.3696 |
2.8003 |
1.0989 |
2.8003 |
2.1871 |
2.1871 |
3.9836 |
3.5057 |
1.0975 |
3.5057 |
| C6 |
1.5507 |
2.9854 |
1.5507 |
2.5511 |
2.5511 |
| 2.1726 |
3.3696 |
2.1726 |
2.8003 |
2.8003 |
1.0989 |
2.1871 |
3.9836 |
2.1871 |
3.5057 |
3.5057 |
1.0975 |
| H7 |
1.0989 |
2.8003 |
2.8003 |
3.3696 |
2.1726 |
2.1726 |
| 2.6006 |
2.6006 |
4.0263 |
3.0738 |
3.0738 |
1.7746 |
3.8013 |
3.8013 |
4.1921 |
2.5046 |
2.5046 |
| H8 |
2.8003 |
1.0989 |
2.8003 |
2.1726 |
2.1726 |
3.3696 |
2.6006 |
| 2.6006 |
3.0738 |
3.0738 |
4.0263 |
3.8013 |
1.7746 |
3.8013 |
2.5046 |
2.5046 |
4.1921 |
| H9 |
2.8003 |
2.8003 |
1.0989 |
2.1726 |
3.3696 |
2.1726 |
2.6006 |
2.6006 |
| 3.0738 |
4.0263 |
3.0738 |
3.8013 |
3.8013 |
1.7746 |
2.5046 |
4.1921 |
2.5046 |
| H10 |
3.3696 |
2.1726 |
2.1726 |
1.0989 |
2.8003 |
2.8003 |
4.0263 |
3.0738 |
3.0738 |
| 2.6006 |
2.6006 |
4.1921 |
2.5046 |
2.5046 |
1.7746 |
3.8013 |
3.8013 |
| H11 |
2.1726 |
2.1726 |
3.3696 |
2.8003 |
1.0989 |
2.8003 |
3.0738 |
3.0738 |
4.0263 |
2.6006 |
| 2.6006 |
2.5046 |
2.5046 |
4.1921 |
3.8013 |
1.7746 |
3.8013 |
| H12 |
2.1726 |
3.3696 |
2.1726 |
2.8003 |
2.8003 |
1.0989 |
3.0738 |
4.0263 |
3.0738 |
2.6006 |
2.6006 |
| 2.5046 |
4.1921 |
2.5046 |
3.8013 |
3.8013 |
1.7746 |
| H13 |
1.0975 |
3.5057 |
3.5057 |
3.9836 |
2.1871 |
2.1871 |
1.7746 |
3.8013 |
3.8013 |
4.1921 |
2.5046 |
2.5046 |
| 4.3454 |
4.3454 |
5.0233 |
2.5202 |
2.5202 |
| H14 |
3.5057 |
1.0975 |
3.5057 |
2.1871 |
2.1871 |
3.9836 |
3.8013 |
1.7746 |
3.8013 |
2.5046 |
2.5046 |
4.1921 |
4.3454 |
| 4.3454 |
2.5202 |
2.5202 |
5.0233 |
| H15 |
3.5057 |
3.5057 |
1.0975 |
2.1871 |
3.9836 |
2.1871 |
3.8013 |
3.8013 |
1.7746 |
2.5046 |
4.1921 |
2.5046 |
4.3454 |
4.3454 |
| 2.5202 |
5.0233 |
2.5202 |
| H16 |
3.9836 |
2.1871 |
2.1871 |
1.0975 |
3.5057 |
3.5057 |
4.1921 |
2.5046 |
2.5046 |
1.7746 |
3.8013 |
3.8013 |
5.0233 |
2.5202 |
2.5202 |
| 4.3454 |
4.3454 |
| H17 |
2.1871 |
2.1871 |
3.9836 |
3.5057 |
1.0975 |
3.5057 |
2.5046 |
2.5046 |
4.1921 |
3.8013 |
1.7746 |
3.8013 |
2.5202 |
2.5202 |
5.0233 |
4.3454 |
| 4.3454 |
| H18 |
2.1871 |
3.9836 |
2.1871 |
3.5057 |
3.5057 |
1.0975 |
2.5046 |
4.1921 |
2.5046 |
3.8013 |
3.8013 |
1.7746 |
2.5202 |
5.0233 |
2.5202 |
4.3454 |
4.3454 |
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Maximum atom distance is 5.0233Å
between atoms H13 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
110.684 |
|
C1 |
C6 |
C3 |
110.684 |
|
C2 |
C4 |
C3 |
110.684 |
|
C4 |
C2 |
C5 |
110.684 |
|
C4 |
C3 |
C6 |
110.684 |
|
C5 |
C1 |
C6 |
110.684 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
108.970 |
|
C1 |
C5 |
H17 |
110.180 |
|
C1 |
C6 |
H12 |
108.970 |
|
C1 |
C6 |
H18 |
110.180 |
|
C2 |
C4 |
H10 |
108.970 |
|
C2 |
C4 |
H16 |
110.180 |
|
C2 |
C5 |
H11 |
108.970 |
|
C2 |
C5 |
H17 |
110.180 |
|
C3 |
C4 |
H10 |
108.970 |
|
C3 |
C4 |
H16 |
110.180 |
|
C3 |
C6 |
H12 |
108.970 |
|
C3 |
C6 |
H18 |
110.180 |
|
C4 |
C2 |
H8 |
108.970 |
|
C4 |
C2 |
H14 |
110.180 |
|
C4 |
C3 |
H9 |
108.970 |
|
C4 |
C3 |
H15 |
110.180 |
|
C5 |
C1 |
H7 |
108.970 |
|
C5 |
C1 |
H13 |
110.180 |
|
C5 |
C2 |
H8 |
108.970 |
|
C5 |
C2 |
H14 |
110.180 |
|
C6 |
C1 |
H7 |
108.970 |
|
C6 |
C1 |
H13 |
110.180 |
|
C6 |
C3 |
H9 |
108.970 |
|
C6 |
C3 |
H15 |
110.180 |
|
H7 |
C1 |
H13 |
107.791 |
|
H8 |
C2 |
H14 |
107.791 |
|
H9 |
C3 |
H15 |
107.791 |
|
H10 |
C4 |
H16 |
107.791 |
|
H11 |
C5 |
H17 |
107.791 |
|
H12 |
C6 |
H18 |
107.791 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.