|
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 CHF2Cl (difluorochloromethane)
1A' CS
1910171554
InChI=1S/CHClF2/c2-1(3)4/h1H INChIKey=VOPWNXZWBYDODV-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5709 |
-0.0891 |
0.0000 |
|
0.3745 |
-0.4309 |
-0.0891 |
| H2 |
-1.4481 |
0.5538 |
0.0000 |
|
0.9500 |
-1.0929 |
0.5538 |
| Cl3 |
0.8911 |
0.9247 |
0.0000 |
|
-0.5846 |
0.6726 |
0.9247 |
| F4 |
-0.5709 |
-0.8743 |
1.0908 |
|
1.1978 |
0.2848 |
-0.8743 |
| F5 |
-0.5709 |
-0.8743 |
-1.0908 |
|
-0.4487 |
-1.1465 |
-0.8743 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
F4 |
F5 |
| C1 |
|
1.0876 |
1.7791 |
1.3441 |
1.3441 |
| H2 |
1.0876 |
| 2.3685 |
1.9997 |
1.9997 |
| Cl3 |
1.7791 |
2.3685 |
| 2.5620 |
2.5620 |
| F4 |
1.3441 |
1.9997 |
2.5620 |
| 2.1817 |
| F5 |
1.3441 |
1.9997 |
2.5620 |
2.1817 |
|
Maximum atom distance is 2.5620Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
109.445 |
|
F3 |
C1 |
Cl5 |
109.445 |
|
F4 |
C1 |
Cl5 |
108.504 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
109.026 |
|
H2 |
C1 |
F4 |
110.203 |
|
H2 |
C1 |
Cl5 |
110.203 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.