|
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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4305 |
0.0000 |
|
-0.0324 |
-0.4292 |
0.0000 |
| C2 |
1.1860 |
-0.1531 |
0.0000 |
|
-1.1711 |
0.2420 |
0.0000 |
| F3 |
-1.1451 |
-0.2656 |
0.0000 |
|
1.1619 |
0.1786 |
0.0000 |
| H4 |
-0.1760 |
1.5018 |
0.0000 |
|
0.0624 |
-1.5108 |
0.0000 |
| H5 |
1.2852 |
-1.2327 |
0.0000 |
|
-1.1887 |
1.3260 |
0.0000 |
| H6 |
2.0807 |
0.4573 |
0.0000 |
|
-2.1092 |
-0.2993 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3218 |
1.3401 |
1.0857 |
2.1019 |
2.0809 |
| C2 |
1.3218 |
| 2.3338 |
2.1433 |
1.0841 |
1.0831 |
| F3 |
1.3401 |
2.3338 |
| 2.0157 |
2.6157 |
3.3058 |
| H4 |
1.0857 |
2.1433 |
2.0157 |
| 3.1004 |
2.4867 |
| H5 |
2.1019 |
1.0841 |
2.6157 |
3.1004 |
| 1.8678 |
| H6 |
2.0809 |
1.0831 |
3.3058 |
2.4867 |
1.8678 |
|
Maximum atom distance is 3.3058Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
122.507 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.451 |
|
C1 |
C2 |
H6 |
119.495 |
|
C2 |
C1 |
H4 |
125.527 |
|
F3 |
C1 |
H4 |
111.965 |
|
H5 |
C2 |
H6 |
119.054 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.