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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
B97D3/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4333 |
0.0000 |
|
0.0292 |
0.4323 |
0.0000 |
C2 |
1.1975 |
-0.1514 |
0.0000 |
|
1.1846 |
-0.2319 |
0.0000 |
F3 |
-1.1561 |
-0.2702 |
0.0000 |
|
-1.1716 |
-0.1916 |
0.0000 |
H4 |
-0.1806 |
1.5097 |
0.0000 |
|
-0.0783 |
1.5185 |
0.0000 |
H5 |
1.3060 |
-1.2347 |
0.0000 |
|
1.2197 |
-1.3200 |
0.0000 |
H6 |
2.0938 |
0.4654 |
0.0000 |
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2.1205 |
0.3231 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
C1 |
|
1.3327 |
1.3532 |
1.0915 |
2.1184 |
2.0941 |
C2 |
1.3327 |
| 2.3566 |
2.1584 |
1.0887 |
1.0880 |
F3 |
1.3532 |
2.3566 |
| 2.0297 |
2.6442 |
3.3321 |
H4 |
1.0915 |
2.1584 |
2.0297 |
| 3.1212 |
2.5027 |
H5 |
2.1184 |
1.0887 |
2.6442 |
3.1212 |
| 1.8738 |
H6 |
2.0941 |
1.0880 |
3.3321 |
2.5027 |
1.8738 |
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Maximum atom distance is 3.3321Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F3 |
122.657 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.739 |
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C1 |
C2 |
H6 |
119.440 |
C2 |
C1 |
H4 |
125.545 |
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F3 |
C1 |
H4 |
111.797 |
H5 |
C2 |
H6 |
118.821 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.