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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 COHBr (Formyl bromide)
1A' CS
1910171554
InChI=1S/CHBrO/c2-1-3/h1H INChIKey=AIFARXRIYKCEEV-UHFFFAOYSA-N
ROHF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3704 |
-1.1983 |
0.0000 |
|
-1.2195 |
0.2934 |
0.0000 |
| O2 |
-0.4579 |
-2.0039 |
0.0000 |
|
-1.9707 |
-0.5846 |
0.0000 |
| H3 |
1.4409 |
-1.3744 |
0.0000 |
|
-1.4634 |
1.3504 |
0.0000 |
| Br4 |
0.0000 |
0.7027 |
0.0000 |
|
0.7013 |
0.0447 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
Br4 |
| C1 |
|
1.1555 |
1.0848 |
1.9368 |
| O2 |
1.1555 |
| 2.0004 |
2.7451 |
| H3 |
1.0848 |
2.0004 |
| 2.5280 |
| Br4 |
1.9368 |
2.7451 |
2.5280 |
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Maximum atom distance is 2.7451Å
between atoms O2 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
Br4 |
123.174 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H3 |
126.457 |
|
H3 |
C1 |
Br4 |
110.369 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.