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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 CHFClBr (fluorochlorobromomethane)
1A C1
1910171554
InChI=1S/CHBrClF/c2-1(3)4/h1H/t1-/m0/s1 INChIKey=YNKZSBSRKWVMEZ-SFOWXEAESA-N
B3LYP/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5810 |
0.4731 |
0.4320 |
|
-0.5779 |
0.4718 |
0.4375 |
| Br2 |
-1.2507 |
-0.1950 |
-0.0298 |
|
1.2489 |
-0.2067 |
-0.0286 |
| Cl3 |
1.9089 |
-0.7044 |
-0.0702 |
|
-1.9154 |
-0.6844 |
-0.0881 |
| F4 |
0.8001 |
1.7062 |
-0.2073 |
|
-0.7827 |
1.7170 |
-0.1828 |
| H5 |
0.6371 |
0.6053 |
1.5097 |
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-0.6366 |
0.5874 |
1.5170 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 2.0037 |
1.8444 |
1.4062 |
1.0873 |
| Br2 |
2.0037 |
| 3.2007 |
2.8022 |
2.5640 |
| Cl3 |
1.8444 |
3.2007 |
| 2.6569 |
2.4143 |
| F4 |
1.4062 |
2.8022 |
2.6569 |
| 2.0462 |
| H5 |
1.0873 |
2.5640 |
2.4143 |
2.0462 |
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Maximum atom distance is 3.2007Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.494 |
|
Br2 |
C1 |
F4 |
109.272 |
|
Cl3 |
C1 |
F4 |
108.897 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
108.427 |
|
Cl3 |
C1 |
H5 |
108.086 |
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F4 |
C1 |
H5 |
109.629 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.