|
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
HSEh1PBE/6-31+G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5665 |
0.4510 |
0.4143 |
|
-0.5636 |
0.4495 |
0.4197 |
Br2 |
-1.2018 |
-0.1857 |
-0.0287 |
|
1.2000 |
-0.1969 |
-0.0274 |
Cl3 |
1.8298 |
-0.6771 |
-0.0681 |
|
-1.8360 |
-0.6580 |
-0.0858 |
F4 |
0.7721 |
1.6348 |
-0.2020 |
|
-0.7555 |
1.6454 |
-0.1777 |
H5 |
0.6077 |
0.5907 |
1.4930 |
|
-0.6075 |
0.5719 |
1.5004 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Cl3 |
F4 |
H5 |
C1 |
| 1.9309 |
1.7610 |
1.3504 |
1.0885 |
Br2 |
1.9309 |
| 3.0714 |
2.6908 |
2.4884 |
Cl3 |
1.7610 |
3.0714 |
| 2.5459 |
2.3533 |
F4 |
1.3504 |
2.6908 |
2.5459 |
| 1.9976 |
H5 |
1.0885 |
2.4884 |
2.3533 |
1.9976 |
|
Maximum atom distance is 3.0714Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Cl3 |
112.514 |
|
Br2 |
C1 |
F4 |
108.893 |
Cl3 |
C1 |
F4 |
109.108 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H5 |
107.718 |
|
Cl3 |
C1 |
H5 |
109.060 |
F4 |
C1 |
H5 |
109.507 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.