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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2F2 (Methane, difluoro-)
1A1 C2V
1910171554
InChI=1S/CH2F2/c2-1-3/h1H2 INChIKey=RWRIWBAIICGTTQ-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 |
0.5088 |
|
0.5088 |
0.0000 |
0.0000 |
| H2 |
-0.9238 |
0.0000 |
1.1121 |
|
1.1121 |
-0.9238 |
0.0000 |
| H3 |
0.9238 |
0.0000 |
1.1121 |
|
1.1121 |
0.9238 |
0.0000 |
| F4 |
0.0000 |
1.1165 |
-0.2932 |
|
-0.2932 |
0.0000 |
1.1165 |
| F5 |
0.0000 |
-1.1165 |
-0.2932 |
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-0.2932 |
0.0000 |
-1.1165 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
F4 |
F5 |
| C1 |
|
1.1034 |
1.1034 |
1.3747 |
1.3747 |
| H2 |
1.1034 |
| 1.8476 |
2.0186 |
2.0186 |
| H3 |
1.1034 |
1.8476 |
| 2.0186 |
2.0186 |
| F4 |
1.3747 |
2.0186 |
2.0186 |
| 2.2331 |
| F5 |
1.3747 |
2.0186 |
2.0186 |
2.2331 |
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Maximum atom distance is 2.2331Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F4 |
C1 |
F5 |
108.625 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
113.701 |
|
H2 |
C1 |
F4 |
108.602 |
|
H2 |
C1 |
F5 |
108.602 |
|
H3 |
C1 |
F4 |
108.602 |
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H3 |
C1 |
F5 |
108.602 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.