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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHBr (bromomethylene)
1A' CS
1910171554
InChI=1S/CHBr/c1-2/h1H INChIKey=PRCFIJGWTCBHPP-UHFFFAOYSA-N
CCSD(T)/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0259 |
1.5449 |
0.0000 |
|
1.5442 |
-0.0530 |
0.0000 |
| Br2 |
0.0259 |
-0.3150 |
0.0000 |
|
-0.3133 |
0.0420 |
0.0000 |
| H3 |
-1.0635 |
1.7572 |
0.0000 |
|
1.7006 |
-1.1518 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
| C1 |
| 1.8599 |
1.1099 |
| Br2 |
1.8599 |
| 2.3412 |
| H3 |
1.1099 |
2.3412 |
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Maximum atom distance is 2.3412Å
between atoms Br2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H3 |
101.029 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.