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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
HF/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.8201 |
0.0000 |
|
-0.4745 |
-0.6689 |
0.0000 |
| Cl2 |
-0.8250 |
-0.7509 |
0.0000 |
|
1.1074 |
0.1351 |
0.0000 |
| C3 |
1.4456 |
0.6899 |
0.0000 |
|
-1.5782 |
0.2737 |
0.0000 |
| H4 |
1.7901 |
1.7129 |
0.0000 |
|
-2.4511 |
-0.3613 |
0.0000 |
| H5 |
1.7809 |
0.1762 |
0.8887 |
|
-1.5545 |
0.8867 |
0.8887 |
| H6 |
1.7809 |
0.1762 |
-0.8887 |
|
-1.5545 |
0.8867 |
-0.8887 |
Atom - Atom Distances (Å)
| |
O1 |
Cl2 |
C3 |
H4 |
H5 |
H6 |
| O1 |
| 1.7745 |
1.4515 |
2.0004 |
2.0919 |
2.0919 |
| Cl2 |
1.7745 |
| 2.6892 |
3.5929 |
2.9052 |
2.9052 |
| C3 |
1.4515 |
2.6892 |
|
1.0794 |
1.0798 |
1.0798 |
| H4 |
2.0004 |
3.5929 |
1.0794 |
| 1.7751 |
1.7751 |
| H5 |
2.0919 |
2.9052 |
1.0798 |
1.7751 |
| 1.7773 |
| H6 |
2.0919 |
2.9052 |
1.0798 |
1.7751 |
1.7773 |
|
Maximum atom distance is 3.5929Å
between atoms Cl2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
O1 |
C3 |
112.558 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H4 |
103.465 |
|
O1 |
C3 |
H5 |
110.606 |
|
O1 |
C3 |
H6 |
110.606 |
|
H4 |
C3 |
H5 |
110.594 |
|
H4 |
C3 |
H6 |
110.594 |
|
H5 |
C3 |
H6 |
110.766 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.