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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/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4357 |
0.0000 |
|
-0.0257 |
-0.4349 |
0.0000 |
| C2 |
1.1885 |
-0.1596 |
0.0000 |
|
-1.1770 |
0.2294 |
0.0000 |
| F3 |
-1.1471 |
-0.2632 |
0.0000 |
|
1.1606 |
0.1950 |
0.0000 |
| H4 |
-0.1689 |
1.5076 |
0.0000 |
|
0.0797 |
-1.5150 |
0.0000 |
| H5 |
1.2740 |
-1.2404 |
0.0000 |
|
-1.1986 |
1.3134 |
0.0000 |
| H6 |
2.0876 |
0.4445 |
0.0000 |
|
-2.1102 |
-0.3206 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3292 |
1.3432 |
1.0852 |
2.1053 |
2.0876 |
| C2 |
1.3292 |
| 2.3378 |
2.1499 |
1.0842 |
1.0832 |
| F3 |
1.3432 |
2.3378 |
| 2.0230 |
2.6108 |
3.3111 |
| H4 |
1.0852 |
2.1499 |
2.0230 |
| 3.1038 |
2.4944 |
| H5 |
2.1053 |
1.0842 |
2.6108 |
3.1038 |
| 1.8710 |
| H6 |
2.0876 |
1.0832 |
3.3111 |
2.4944 |
1.8710 |
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Maximum atom distance is 3.3111Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
122.045 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.126 |
|
C1 |
C2 |
H6 |
119.502 |
|
C2 |
C1 |
H4 |
125.557 |
|
F3 |
C1 |
H4 |
112.399 |
|
H5 |
C2 |
H6 |
119.372 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.