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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
HF/aug-cc-pVQZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5670 |
0.4619 |
0.4059 |
|
-0.5641 |
0.4604 |
0.4116 |
| Br2 |
-1.1958 |
-0.1845 |
-0.0277 |
|
1.1941 |
-0.1955 |
-0.0265 |
| Cl3 |
1.8191 |
-0.6737 |
-0.0659 |
|
-1.8252 |
-0.6550 |
-0.0838 |
| F4 |
0.7684 |
1.6160 |
-0.2016 |
|
-0.7522 |
1.6265 |
-0.1771 |
| H5 |
0.6094 |
0.5950 |
1.4683 |
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-0.6092 |
0.5760 |
1.4759 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9270 |
1.7550 |
1.3197 |
1.0715 |
| Br2 |
1.9270 |
| 3.0546 |
2.6703 |
2.4706 |
| Cl3 |
1.7550 |
3.0546 |
| 2.5229 |
2.3295 |
| F4 |
1.3197 |
2.6703 |
2.5229 |
| 1.9638 |
| H5 |
1.0715 |
2.4706 |
2.3295 |
1.9638 |
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Maximum atom distance is 3.0546Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.030 |
|
Br2 |
C1 |
F4 |
109.230 |
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Cl3 |
C1 |
F4 |
109.464 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
107.511 |
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Cl3 |
C1 |
H5 |
108.586 |
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F4 |
C1 |
H5 |
109.988 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.