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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 CH2F2 (Methane, difluoro-)
1A1 C2V
1910171554
InChI=1S/CH2F2/c2-1-3/h1H2 INChIKey=RWRIWBAIICGTTQ-UHFFFAOYSA-N
B3LYP/6-311G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5032 |
|
0.5032 |
0.0000 |
0.0000 |
H2 |
-0.9127 |
0.0000 |
1.1039 |
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1.1039 |
-0.9127 |
0.0000 |
H3 |
0.9127 |
0.0000 |
1.1039 |
|
1.1039 |
0.9127 |
0.0000 |
F4 |
0.0000 |
1.1082 |
-0.2904 |
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-0.2904 |
0.0000 |
1.1082 |
F5 |
0.0000 |
-1.1082 |
-0.2904 |
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-0.2904 |
0.0000 |
-1.1082 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
F4 |
F5 |
C1 |
|
1.0926 |
1.0926 |
1.3631 |
1.3631 |
H2 |
1.0926 |
| 1.8254 |
2.0013 |
2.0013 |
H3 |
1.0926 |
1.8254 |
| 2.0013 |
2.0013 |
F4 |
1.3631 |
2.0013 |
2.0013 |
| 2.2164 |
F5 |
1.3631 |
2.0013 |
2.0013 |
2.2164 |
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Maximum atom distance is 2.2164Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F4 |
C1 |
F5 |
108.783 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
H3 |
113.299 |
|
H2 |
C1 |
F4 |
108.669 |
H2 |
C1 |
F5 |
108.669 |
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H3 |
C1 |
F4 |
108.669 |
H3 |
C1 |
F5 |
108.669 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.