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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 CH3OCl (methyl hypochlorite)
1A' CS
1910171554
InChI=1S/CH3ClO/c1-3-2/h1H3 INChIKey=UCFFGYASXIPWPD-UHFFFAOYSA-N
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.8135 |
0.0000 |
|
0.4795 |
0.6572 |
0.0000 |
| Cl2 |
-0.8105 |
-0.6994 |
0.0000 |
|
-1.0670 |
-0.0872 |
0.0000 |
| C3 |
1.4135 |
0.6050 |
0.0000 |
|
1.4984 |
-0.3444 |
0.0000 |
| H4 |
1.8268 |
1.6159 |
0.0000 |
|
2.4282 |
0.2285 |
0.0000 |
| H5 |
1.7356 |
0.0677 |
0.8968 |
|
1.4419 |
-0.9683 |
0.8968 |
| H6 |
1.7356 |
0.0677 |
-0.8968 |
|
1.4419 |
-0.9683 |
-0.8968 |
Atom - Atom Distances (Å)
| |
O1 |
Cl2 |
C3 |
H4 |
H5 |
H6 |
| O1 |
| 1.7164 |
1.4288 |
1.9953 |
2.0911 |
2.0911 |
| Cl2 |
1.7164 |
| 2.5783 |
3.5094 |
2.8063 |
2.8063 |
| C3 |
1.4288 |
2.5783 |
|
1.0922 |
1.0939 |
1.0939 |
| H4 |
1.9953 |
3.5094 |
1.0922 |
| 1.7915 |
1.7915 |
| H5 |
2.0911 |
2.8063 |
1.0939 |
1.7915 |
| 1.7937 |
| H6 |
2.0911 |
2.8063 |
1.0939 |
1.7915 |
1.7937 |
|
Maximum atom distance is 3.5094Å
between atoms Cl2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
O1 |
C3 |
109.785 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H4 |
103.847 |
|
O1 |
C3 |
H5 |
111.284 |
|
O1 |
C3 |
H6 |
111.284 |
|
H4 |
C3 |
H5 |
110.068 |
|
H4 |
C3 |
H6 |
110.068 |
|
H5 |
C3 |
H6 |
110.134 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.