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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
QCISD(T)=FULL/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5691 |
0.4569 |
0.4227 |
|
-0.5662 |
0.4554 |
0.4281 |
| Br2 |
-1.2077 |
-0.1876 |
-0.0291 |
|
1.2059 |
-0.1990 |
-0.0279 |
| Cl3 |
1.8370 |
-0.6878 |
-0.0693 |
|
-1.8434 |
-0.6685 |
-0.0872 |
| F4 |
0.7788 |
1.6578 |
-0.2053 |
|
-0.7618 |
1.6686 |
-0.1807 |
| H5 |
0.6162 |
0.5985 |
1.5090 |
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-0.6160 |
0.5796 |
1.5164 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9433 |
1.7776 |
1.3714 |
1.0965 |
| Br2 |
1.9433 |
| 3.0858 |
2.7171 |
2.5120 |
| Cl3 |
1.7776 |
3.0858 |
| 2.5769 |
2.3740 |
| F4 |
1.3714 |
2.7171 |
2.5769 |
| 2.0218 |
| H5 |
1.0965 |
2.5120 |
2.3740 |
2.0218 |
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Maximum atom distance is 3.0858Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
111.977 |
|
Br2 |
C1 |
F4 |
108.890 |
|
Cl3 |
C1 |
F4 |
109.156 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
108.204 |
|
Cl3 |
C1 |
H5 |
109.071 |
|
F4 |
C1 |
H5 |
109.512 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.