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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
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4217 |
0.0000 |
|
0.0240 |
0.4210 |
0.0000 |
| C2 |
1.1699 |
-0.1590 |
0.0000 |
|
1.1590 |
-0.2254 |
0.0000 |
| F3 |
-1.1314 |
-0.2525 |
0.0000 |
|
-1.1439 |
-0.1876 |
0.0000 |
| H4 |
-0.1614 |
1.4834 |
0.0000 |
|
-0.0766 |
1.4902 |
0.0000 |
| H5 |
1.2657 |
-1.2288 |
0.0000 |
|
1.1937 |
-1.2989 |
0.0000 |
| H6 |
2.0587 |
0.4413 |
0.0000 |
|
2.0805 |
0.3234 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3061 |
1.3170 |
1.0739 |
2.0800 |
2.0588 |
| C2 |
1.3061 |
| 2.3032 |
2.1142 |
1.0741 |
1.0725 |
| F3 |
1.3170 |
2.3032 |
| 1.9885 |
2.5883 |
3.2647 |
| H4 |
1.0739 |
2.1142 |
1.9885 |
| 3.0648 |
2.4525 |
| H5 |
2.0800 |
1.0741 |
2.5883 |
3.0648 |
| 1.8488 |
| H6 |
2.0588 |
1.0725 |
3.2647 |
2.4525 |
1.8488 |
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Maximum atom distance is 3.2647Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
122.810 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.515 |
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C1 |
C2 |
H6 |
119.565 |
|
C2 |
C1 |
H4 |
125.042 |
|
F3 |
C1 |
H4 |
112.149 |
|
H5 |
C2 |
H6 |
118.921 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.