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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 CHBr3 (bromoform)
1A1 C3V
1910171554
InChI=1S/CHBr3/c2-1(3)4/h1H INChIKey=DIKBFYAXUHHXCS-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5314 |
|
0.0000 |
-0.0000 |
0.5314 |
H2 |
0.0000 |
0.0000 |
1.6185 |
|
0.0000 |
-0.0000 |
1.6185 |
Br3 |
0.0000 |
1.9191 |
-0.0458 |
|
1.9191 |
0.0000 |
-0.0458 |
Br4 |
1.6620 |
-0.9596 |
-0.0458 |
|
-0.9596 |
1.6620 |
-0.0458 |
Br5 |
-1.6620 |
-0.9596 |
-0.0458 |
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-0.9596 |
-1.6620 |
-0.0458 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Br4 |
Br5 |
C1 |
|
1.0871 |
2.0040 |
2.0040 |
2.0040 |
H2 |
1.0871 |
| 2.5403 |
2.5403 |
2.5403 |
Br3 |
2.0040 |
2.5403 |
| 3.3240 |
3.3240 |
Br4 |
2.0040 |
2.5403 |
3.3240 |
| 3.3240 |
Br5 |
2.0040 |
2.5403 |
3.3240 |
3.3240 |
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Maximum atom distance is 3.3240Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Br4 |
112.061 |
|
Br3 |
C1 |
Br5 |
112.061 |
Br4 |
C1 |
Br5 |
112.061 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.737 |
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H2 |
C1 |
Br4 |
106.737 |
H2 |
C1 |
Br5 |
106.737 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.