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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
BLYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5681 |
0.4942 |
0.4262 |
|
-0.5649 |
0.4926 |
0.4323 |
| Br2 |
-1.2272 |
-0.1940 |
-0.0298 |
|
1.2254 |
-0.2052 |
-0.0287 |
| Cl3 |
1.8670 |
-0.7141 |
-0.0687 |
|
-1.8734 |
-0.6950 |
-0.0870 |
| F4 |
0.7987 |
1.7092 |
-0.2069 |
|
-0.7817 |
1.7199 |
-0.1816 |
| H5 |
0.6163 |
0.5831 |
1.5152 |
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-0.6163 |
0.5641 |
1.5224 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9760 |
1.8418 |
1.3893 |
1.0936 |
| Br2 |
1.9760 |
| 3.1378 |
2.7853 |
2.5277 |
| Cl3 |
1.8418 |
3.1378 |
| 2.6519 |
2.3991 |
| F4 |
1.3893 |
2.7853 |
2.6519 |
| 2.0656 |
| H5 |
1.0936 |
2.5277 |
2.3991 |
2.0656 |
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Maximum atom distance is 3.1378Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
110.501 |
|
Br2 |
C1 |
F4 |
110.500 |
|
Cl3 |
C1 |
F4 |
109.523 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
107.348 |
|
Cl3 |
C1 |
H5 |
106.846 |
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F4 |
C1 |
H5 |
112.048 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.