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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 CH3CCl3 (Ethane, 1,1,1-trichloro-)
1A1 C3V
1910171554
InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 INChIKey=UOCLXMDMGBRAIB-UHFFFAOYSA-N
MP2/CEP-121G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.8166 |
|
0.0000 |
0.0000 |
1.8166 |
| C2 |
0.0000 |
0.0000 |
0.2732 |
|
0.0000 |
0.0000 |
0.2732 |
| H3 |
0.0000 |
-1.0372 |
2.1821 |
|
-1.0372 |
0.0000 |
2.1821 |
| H4 |
0.8982 |
0.5186 |
2.1821 |
|
0.5186 |
0.8982 |
2.1821 |
| H5 |
-0.8982 |
0.5186 |
2.1821 |
|
0.5186 |
-0.8982 |
2.1821 |
| Cl6 |
0.0000 |
1.7653 |
-0.3742 |
|
1.7653 |
-0.0000 |
-0.3742 |
| Cl7 |
-1.5288 |
-0.8826 |
-0.3742 |
|
-0.8826 |
-1.5288 |
-0.3742 |
| Cl8 |
1.5288 |
-0.8826 |
-0.3742 |
|
-0.8826 |
1.5288 |
-0.3742 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
Cl7 |
Cl8 |
| C1 |
|
1.5434 |
1.0997 |
1.0997 |
1.0997 |
2.8135 |
2.8135 |
2.8135 |
| C2 |
1.5434 |
| 2.1724 |
2.1724 |
2.1724 |
1.8803 |
1.8803 |
1.8803 |
| H3 |
1.0997 |
2.1724 |
| 1.7964 |
1.7964 |
3.7932 |
2.9826 |
2.9826 |
| H4 |
1.0997 |
2.1724 |
1.7964 |
| 1.7964 |
2.9826 |
3.7932 |
2.9826 |
| H5 |
1.0997 |
2.1724 |
1.7964 |
1.7964 |
| 2.9826 |
2.9826 |
3.7932 |
| Cl6 |
2.8135 |
1.8803 |
3.7932 |
2.9826 |
2.9826 |
| 3.0576 |
3.0576 |
| Cl7 |
2.8135 |
1.8803 |
2.9826 |
3.7932 |
2.9826 |
3.0576 |
| 3.0576 |
| Cl8 |
2.8135 |
1.8803 |
2.9826 |
2.9826 |
3.7932 |
3.0576 |
3.0576 |
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Maximum atom distance is 3.7932Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
110.140 |
|
C1 |
C2 |
Cl7 |
110.140 |
|
C1 |
C2 |
Cl8 |
110.140 |
|
Cl6 |
C2 |
Cl7 |
108.794 |
|
Cl6 |
C2 |
Cl8 |
108.794 |
|
Cl7 |
C2 |
Cl8 |
108.794 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
109.413 |
|
C2 |
C1 |
H4 |
109.413 |
|
C2 |
C1 |
H5 |
109.413 |
|
H3 |
C1 |
H4 |
109.530 |
|
H3 |
C1 |
H5 |
109.530 |
|
H4 |
C1 |
H5 |
109.530 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.