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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 CHBr (bromomethylene)
1A' CS
1910171554
InChI=1S/CHBr/c1-2/h1H INChIKey=PRCFIJGWTCBHPP-UHFFFAOYSA-N
HF/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0256 |
1.5560 |
0.0000 |
|
1.5553 |
-0.0517 |
0.0000 |
Br2 |
0.0256 |
-0.3178 |
0.0000 |
|
-0.3161 |
0.0414 |
0.0000 |
H3 |
-1.0516 |
1.7871 |
0.0000 |
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1.7326 |
-1.1391 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 |
| 1.8738 |
1.1017 |
Br2 |
1.8738 |
| 2.3645 |
H3 |
1.1017 |
2.3645 |
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Maximum atom distance is 2.3645Å
between atoms Br2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
102.109 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.