|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2CHF (Ethene, fluoro-)
1A' CS
1910171554
InChI=1S/C2H3F/c1-2-3/h2H,1H2 INChIKey=XUCNUKMRBVNAPB-UHFFFAOYSA-N
BLYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4381 |
0.0000 |
|
-0.0281 |
-0.4372 |
0.0000 |
| C2 |
1.2003 |
-0.1353 |
0.0000 |
|
-1.1891 |
0.2119 |
0.0000 |
| F3 |
-1.1565 |
-0.2884 |
0.0000 |
|
1.1726 |
0.2137 |
0.0000 |
| H4 |
-0.1994 |
1.5104 |
0.0000 |
|
0.1022 |
-1.5201 |
0.0000 |
| H5 |
1.3134 |
-1.2180 |
0.0000 |
|
-1.2327 |
1.2996 |
0.0000 |
| H6 |
2.0929 |
0.4864 |
0.0000 |
|
-2.1197 |
-0.3513 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3302 |
1.3657 |
1.0908 |
2.1137 |
2.0934 |
| C2 |
1.3302 |
| 2.3617 |
2.1604 |
1.0886 |
1.0878 |
| F3 |
1.3657 |
2.3617 |
| 2.0376 |
2.6391 |
3.3405 |
| H4 |
1.0908 |
2.1604 |
2.0376 |
| 3.1198 |
2.5106 |
| H5 |
2.1137 |
1.0886 |
2.6391 |
3.1198 |
| 1.8742 |
| H6 |
2.0934 |
1.0878 |
3.3405 |
2.5106 |
1.8742 |
|
Maximum atom distance is 3.3405Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
122.331 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.501 |
|
C1 |
C2 |
H6 |
119.607 |
|
C2 |
C1 |
H4 |
126.067 |
|
F3 |
C1 |
H4 |
111.602 |
|
H5 |
C2 |
H6 |
118.892 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.