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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 CF2 (Difluoromethylene)
1A1 C2V
1910171554
InChI=1S/CF2/c2-1-3 INChIKey=LTVOKYUPTHZZQH-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.6020 |
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0.0000 |
0.6020 |
0.0000 |
F2 |
0.0000 |
1.0321 |
-0.2007 |
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1.0321 |
-0.2007 |
0.0000 |
F3 |
0.0000 |
-1.0321 |
-0.2007 |
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-1.0321 |
-0.2007 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
C1 |
|
1.3076 |
1.3076 |
F2 |
1.3076 |
| 2.0643 |
F3 |
1.3076 |
2.0643 |
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Maximum atom distance is 2.0643Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
F3 |
104.254 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.