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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 CHBr2F (dibromofluoromethane)
1A' CS
1910171554
InChI=1S/CHBr2F/c2-1(3)4/h1H INChIKey=LTUTVFXOEGMHMP-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1046 |
0.8110 |
0.0000 |
|
-0.3513 |
0.7309 |
-0.1046 |
H2 |
-1.0293 |
1.3805 |
0.0000 |
|
-0.5980 |
1.2442 |
-1.0293 |
F3 |
0.9977 |
1.6443 |
0.0000 |
|
-0.7122 |
1.4820 |
0.9977 |
Br4 |
-0.1046 |
-0.3006 |
1.6033 |
|
1.5753 |
0.4235 |
-0.1046 |
Br5 |
-0.1046 |
-0.3006 |
-1.6033 |
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-1.3148 |
-0.9654 |
-0.1046 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Br4 |
Br5 |
C1 |
|
1.0860 |
1.3818 |
1.9509 |
1.9509 |
H2 |
1.0860 |
| 2.0441 |
2.5003 |
2.5003 |
F3 |
1.3818 |
2.0441 |
| 2.7510 |
2.7510 |
Br4 |
1.9509 |
2.5003 |
2.7510 |
| 3.2065 |
Br5 |
1.9509 |
2.5003 |
2.7510 |
3.2065 |
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Maximum atom distance is 3.2065Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
Br4 |
110.097 |
|
F3 |
C1 |
Br5 |
110.097 |
Br4 |
C1 |
Br5 |
110.530 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
111.283 |
|
H2 |
C1 |
Br4 |
107.385 |
H2 |
C1 |
Br5 |
107.385 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.