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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 CH2CHF (Ethene, fluoro-)
1A' CS
1910171554
InChI=1S/C2H3F/c1-2-3/h2H,1H2 INChIKey=XUCNUKMRBVNAPB-UHFFFAOYSA-N
CCSD(T)=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4409 |
0.0000 |
|
-0.0331 |
-0.4397 |
0.0000 |
| C2 |
1.1941 |
-0.1500 |
0.0000 |
|
-1.1795 |
0.2391 |
0.0000 |
| F3 |
-1.1517 |
-0.2760 |
0.0000 |
|
1.1691 |
0.1888 |
0.0000 |
| H4 |
-0.1851 |
1.5129 |
0.0000 |
|
0.0712 |
-1.5225 |
0.0000 |
| H5 |
1.2912 |
-1.2321 |
0.0000 |
|
-1.1952 |
1.3255 |
0.0000 |
| H6 |
2.0943 |
0.4572 |
0.0000 |
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-2.1227 |
-0.2989 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3323 |
1.3566 |
1.0878 |
2.1134 |
2.0943 |
| C2 |
1.3323 |
| 2.3492 |
2.1604 |
1.0865 |
1.0858 |
| F3 |
1.3566 |
2.3492 |
| 2.0333 |
2.6234 |
3.3277 |
| H4 |
1.0878 |
2.1604 |
2.0333 |
| 3.1169 |
2.5120 |
| H5 |
2.1134 |
1.0865 |
2.6234 |
3.1169 |
| 1.8705 |
| H6 |
2.0943 |
1.0858 |
3.3277 |
2.5120 |
1.8705 |
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Maximum atom distance is 3.3277Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
121.770 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.455 |
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C1 |
C2 |
H6 |
119.670 |
|
C2 |
C1 |
H4 |
126.127 |
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F3 |
C1 |
H4 |
112.103 |
|
H5 |
C2 |
H6 |
118.875 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.