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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3753 |
-1.2003 |
0.0000 |
|
-1.2220 |
0.2972 |
0.0000 |
O2 |
-0.4647 |
-2.0293 |
0.0000 |
|
-1.9951 |
-0.5945 |
0.0000 |
H3 |
1.4661 |
-1.3618 |
0.0000 |
|
-1.4534 |
1.3754 |
0.0000 |
Br4 |
0.0000 |
0.7085 |
0.0000 |
|
0.7070 |
0.0456 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
Br4 |
C1 |
|
1.1802 |
1.1027 |
1.9453 |
O2 |
1.1802 |
| 2.0430 |
2.7769 |
H3 |
1.1027 |
2.0430 |
| 2.5368 |
Br4 |
1.9453 |
2.7769 |
2.5368 |
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Maximum atom distance is 2.7769Å
between atoms O2 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
Br4 |
123.498 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H3 |
126.957 |
|
H3 |
C1 |
Br4 |
109.545 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.