|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHFClBr (fluorochlorobromomethane)
1A C1
1910171554
InChI=1S/CHBrClF/c2-1(3)4/h1H/t1-/m0/s1 INChIKey=YNKZSBSRKWVMEZ-SFOWXEAESA-N
BLYP/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5887 |
0.4681 |
0.4169 |
|
-0.5857 |
0.4668 |
0.4224 |
| Br2 |
-1.2313 |
-0.1878 |
-0.0285 |
|
1.2295 |
-0.1991 |
-0.0272 |
| Cl3 |
1.8677 |
-0.6957 |
-0.0683 |
|
-1.8740 |
-0.6765 |
-0.0863 |
| F4 |
0.7983 |
1.6657 |
-0.2043 |
|
-0.7816 |
1.6764 |
-0.1799 |
| H5 |
0.6264 |
0.5992 |
1.4972 |
|
-0.6262 |
0.5807 |
1.5045 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9851 |
1.7960 |
1.3653 |
1.0889 |
| Br2 |
1.9851 |
| 3.1406 |
2.7542 |
2.5294 |
| Cl3 |
1.7960 |
3.1406 |
| 2.5958 |
2.3808 |
| F4 |
1.3653 |
2.7542 |
2.5958 |
| 2.0155 |
| H5 |
1.0889 |
2.5294 |
2.3808 |
2.0155 |
|
Maximum atom distance is 3.1406Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.222 |
|
Br2 |
C1 |
F4 |
109.176 |
|
Cl3 |
C1 |
F4 |
109.641 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
107.106 |
|
Cl3 |
C1 |
H5 |
108.745 |
|
F4 |
C1 |
H5 |
109.905 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.