|
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 CH3CCl3 (Ethane, 1,1,1-trichloro-)
1A1 C3V
1910171554
InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 INChIKey=UOCLXMDMGBRAIB-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.7656 |
|
0.0000 |
0.0000 |
1.7656 |
| C2 |
0.0000 |
0.0000 |
0.2469 |
|
0.0000 |
0.0000 |
0.2469 |
| H3 |
0.0000 |
-1.0214 |
2.1230 |
|
-1.0214 |
0.0000 |
2.1230 |
| H4 |
0.8846 |
0.5107 |
2.1230 |
|
0.5107 |
0.8846 |
2.1230 |
| H5 |
-0.8846 |
0.5107 |
2.1230 |
|
0.5107 |
-0.8846 |
2.1230 |
| Cl6 |
0.0000 |
1.6685 |
-0.3616 |
|
1.6685 |
0.0000 |
-0.3616 |
| Cl7 |
-1.4450 |
-0.8343 |
-0.3616 |
|
-0.8343 |
-1.4450 |
-0.3616 |
| Cl8 |
1.4450 |
-0.8343 |
-0.3616 |
|
-0.8343 |
1.4450 |
-0.3616 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
Cl7 |
Cl8 |
| C1 |
|
1.5187 |
1.0821 |
1.0821 |
1.0821 |
2.7036 |
2.7036 |
2.7036 |
| C2 |
1.5187 |
| 2.1361 |
2.1361 |
2.1361 |
1.7760 |
1.7760 |
1.7760 |
| H3 |
1.0821 |
2.1361 |
| 1.7691 |
1.7691 |
3.6618 |
2.8804 |
2.8804 |
| H4 |
1.0821 |
2.1361 |
1.7691 |
| 1.7691 |
2.8804 |
3.6618 |
2.8804 |
| H5 |
1.0821 |
2.1361 |
1.7691 |
1.7691 |
| 2.8804 |
2.8804 |
3.6618 |
| Cl6 |
2.7036 |
1.7760 |
3.6618 |
2.8804 |
2.8804 |
| 2.8900 |
2.8900 |
| Cl7 |
2.7036 |
1.7760 |
2.8804 |
3.6618 |
2.8804 |
2.8900 |
| 2.8900 |
| Cl8 |
2.7036 |
1.7760 |
2.8804 |
2.8804 |
3.6618 |
2.8900 |
2.8900 |
|
Maximum atom distance is 3.6618Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
110.038 |
|
C1 |
C2 |
Cl7 |
110.038 |
|
C1 |
C2 |
Cl8 |
110.038 |
|
Cl6 |
C2 |
Cl7 |
108.899 |
|
Cl6 |
C2 |
Cl8 |
108.899 |
|
Cl7 |
C2 |
Cl8 |
108.899 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
109.284 |
|
C2 |
C1 |
H4 |
109.284 |
|
C2 |
C1 |
H5 |
109.284 |
|
H3 |
C1 |
H4 |
109.657 |
|
H3 |
C1 |
H5 |
109.657 |
|
H4 |
C1 |
H5 |
109.657 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.