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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
B1B95/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1002 |
0.7871 |
0.0000 |
|
-0.3498 |
0.7051 |
-0.1002 |
H2 |
-1.0613 |
1.3580 |
0.0000 |
|
-0.6035 |
1.2165 |
-1.0613 |
F3 |
0.9639 |
1.6601 |
0.0000 |
|
-0.7377 |
1.4872 |
0.9639 |
Br4 |
-0.1002 |
-0.3003 |
1.6326 |
|
1.5960 |
0.4565 |
-0.1002 |
Br5 |
-0.1002 |
-0.3003 |
-1.6326 |
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-1.3291 |
-0.9946 |
-0.1002 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Br4 |
Br5 |
C1 |
|
1.1179 |
1.3764 |
1.9616 |
1.9616 |
H2 |
1.1179 |
| 2.0476 |
2.5178 |
2.5178 |
F3 |
1.3764 |
2.0476 |
| 2.7643 |
2.7643 |
Br4 |
1.9616 |
2.5178 |
2.7643 |
| 3.2653 |
Br5 |
1.9616 |
2.5178 |
2.7643 |
3.2653 |
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Maximum atom distance is 3.2653Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
Br4 |
110.586 |
|
F3 |
C1 |
Br5 |
110.586 |
Br4 |
C1 |
Br5 |
112.670 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
109.923 |
|
H2 |
C1 |
Br4 |
106.445 |
H2 |
C1 |
Br5 |
106.445 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.