|
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 CF2 (Difluoromethylene)
1A1 C2V
1910171554
InChI=1S/CF2/c2-1-3 INChIKey=LTVOKYUPTHZZQH-UHFFFAOYSA-N
BLYP/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.6360 |
|
0.6360 |
0.0000 |
0.0000 |
F2 |
0.0000 |
1.0813 |
-0.2120 |
|
-0.2120 |
0.0000 |
1.0813 |
F3 |
0.0000 |
-1.0813 |
-0.2120 |
|
-0.2120 |
0.0000 |
-1.0813 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
C1 |
|
1.3741 |
1.3741 |
F2 |
1.3741 |
| 2.1626 |
F3 |
1.3741 |
2.1626 |
|
Maximum atom distance is 2.1626Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
F3 |
103.791 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.