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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
B3PW91/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
1.3843 |
|
1.3843 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.0625 |
|
0.0625 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.9376 |
1.9232 |
|
1.9232 |
0.9376 |
0.0000 |
H4 |
0.0000 |
-0.9376 |
1.9232 |
|
1.9232 |
-0.9376 |
0.0000 |
F5 |
0.0000 |
1.0824 |
-0.6959 |
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-0.6959 |
1.0824 |
0.0000 |
F6 |
0.0000 |
-1.0824 |
-0.6959 |
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-0.6959 |
-1.0824 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
C1 |
|
1.3218 |
1.0815 |
1.0815 |
2.3450 |
2.3450 |
C2 |
1.3218 |
| 2.0836 |
2.0836 |
1.3217 |
1.3217 |
H3 |
1.0815 |
2.0836 |
| 1.8753 |
2.6232 |
3.3077 |
H4 |
1.0815 |
2.0836 |
1.8753 |
| 3.3077 |
2.6232 |
F5 |
2.3450 |
1.3217 |
2.6232 |
3.3077 |
| 2.1649 |
F6 |
2.3450 |
1.3217 |
3.3077 |
2.6232 |
2.1649 |
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Maximum atom distance is 3.3077Å
between atoms H3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F5 |
125.017 |
|
C1 |
C2 |
F6 |
125.017 |
F5 |
C2 |
F6 |
109.966 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H3 |
119.891 |
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C2 |
C1 |
H4 |
119.891 |
H3 |
C1 |
H4 |
120.218 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.