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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 CH2CF2 (Ethene, 1,1-difluoro-)
1A1 C2V
1910171554
InChI=1S/C2H2F2/c1-2(3)4/h1H2 INChIKey=BQCIDUSAKPWEOX-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4203 |
|
1.4203 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0656 |
|
0.0656 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.9504 |
1.9568 |
|
1.9568 |
0.9504 |
0.0000 |
| H4 |
0.0000 |
-0.9504 |
1.9568 |
|
1.9568 |
-0.9504 |
0.0000 |
| F5 |
0.0000 |
1.0946 |
-0.7041 |
|
-0.7041 |
1.0946 |
0.0000 |
| F6 |
0.0000 |
-1.0946 |
-0.7041 |
|
-0.7041 |
-1.0946 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
| C1 |
|
1.3547 |
1.0913 |
1.0913 |
2.3898 |
2.3898 |
| C2 |
1.3547 |
| 2.1165 |
2.1165 |
1.3381 |
1.3381 |
| H3 |
1.0913 |
2.1165 |
| 1.9007 |
2.6647 |
3.3559 |
| H4 |
1.0913 |
2.1165 |
1.9007 |
| 3.3559 |
2.6647 |
| F5 |
2.3898 |
1.3381 |
2.6647 |
3.3559 |
| 2.1892 |
| F6 |
2.3898 |
1.3381 |
3.3559 |
2.6647 |
2.1892 |
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Maximum atom distance is 3.3559Å
between atoms H3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
125.115 |
|
C1 |
C2 |
F6 |
125.115 |
|
F5 |
C2 |
F6 |
109.771 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
119.443 |
|
C2 |
C1 |
H4 |
119.443 |
|
H3 |
C1 |
H4 |
121.114 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.