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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 CHBr3 (bromoform)
1A1 C3V
1910171554
InChI=1S/CHBr3/c2-1(3)4/h1H INChIKey=DIKBFYAXUHHXCS-UHFFFAOYSA-N
wB97X-D/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5166 |
|
0.0000 |
-0.0000 |
0.5166 |
| H2 |
0.0000 |
0.0000 |
1.5965 |
|
0.0000 |
-0.0000 |
1.5965 |
| Br3 |
0.0000 |
1.8454 |
-0.0447 |
|
0.0000 |
1.8454 |
-0.0447 |
| Br4 |
1.5982 |
-0.9227 |
-0.0447 |
|
1.5982 |
-0.9227 |
-0.0447 |
| Br5 |
-1.5982 |
-0.9227 |
-0.0447 |
|
-1.5982 |
-0.9227 |
-0.0447 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Br4 |
Br5 |
| C1 |
|
1.0799 |
1.9289 |
1.9289 |
1.9289 |
| H2 |
1.0799 |
| 2.4696 |
2.4696 |
2.4696 |
| Br3 |
1.9289 |
2.4696 |
| 3.1964 |
3.1964 |
| Br4 |
1.9289 |
2.4696 |
3.1964 |
| 3.1964 |
| Br5 |
1.9289 |
2.4696 |
3.1964 |
3.1964 |
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Maximum atom distance is 3.1964Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Br4 |
111.899 |
|
Br3 |
C1 |
Br5 |
111.899 |
|
Br4 |
C1 |
Br5 |
111.898 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
106.919 |
|
H2 |
C1 |
Br4 |
106.919 |
|
H2 |
C1 |
Br5 |
106.919 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.