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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.8169 |
0.0000 |
|
-0.4867 |
-0.6560 |
0.0000 |
| Cl2 |
-0.8133 |
-0.7016 |
0.0000 |
|
1.0712 |
0.0789 |
0.0000 |
| C3 |
1.4185 |
0.6062 |
0.0000 |
|
-1.5004 |
0.3583 |
0.0000 |
| H4 |
1.8319 |
1.6196 |
0.0000 |
|
-2.4363 |
-0.2093 |
0.0000 |
| H5 |
1.7412 |
0.0676 |
0.8989 |
|
-1.4387 |
0.9831 |
0.8989 |
| H6 |
1.7412 |
0.0676 |
-0.8989 |
|
-1.4387 |
0.9831 |
-0.8989 |
Atom - Atom Distances (Å)
| |
O1 |
Cl2 |
C3 |
H4 |
H5 |
H6 |
| O1 |
| 1.7225 |
1.4341 |
2.0001 |
2.0979 |
2.0979 |
| Cl2 |
1.7225 |
| 2.5868 |
3.5193 |
2.8152 |
2.8152 |
| C3 |
1.4341 |
2.5868 |
|
1.0945 |
1.0965 |
1.0965 |
| H4 |
2.0001 |
3.5193 |
1.0945 |
| 1.7958 |
1.7958 |
| H5 |
2.0979 |
2.8152 |
1.0965 |
1.7958 |
| 1.7978 |
| H6 |
2.0979 |
2.8152 |
1.0965 |
1.7958 |
1.7978 |
|
Maximum atom distance is 3.5193Å
between atoms Cl2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
O1 |
C3 |
109.726 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H4 |
103.745 |
|
O1 |
C3 |
H5 |
111.301 |
|
O1 |
C3 |
H6 |
111.301 |
|
H4 |
C3 |
H5 |
110.099 |
|
H4 |
C3 |
H6 |
110.099 |
|
H5 |
C3 |
H6 |
110.134 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.