|
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
mPW1PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4244 |
0.0000 |
|
-0.0305 |
-0.4233 |
0.0000 |
| C2 |
1.1813 |
-0.1628 |
0.0000 |
|
-1.1666 |
0.2474 |
0.0000 |
| F3 |
-1.1422 |
-0.2522 |
0.0000 |
|
1.1574 |
0.1694 |
0.0000 |
| H4 |
-0.1621 |
1.4974 |
0.0000 |
|
0.0539 |
-1.5052 |
0.0000 |
| H5 |
1.2780 |
-1.2405 |
0.0000 |
|
-1.1854 |
1.3292 |
0.0000 |
| H6 |
2.0762 |
0.4433 |
0.0000 |
|
-2.1027 |
-0.2928 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3192 |
1.3276 |
1.0852 |
2.0988 |
2.0763 |
| C2 |
1.3192 |
| 2.3253 |
2.1356 |
1.0820 |
1.0808 |
| F3 |
1.3276 |
2.3253 |
| 2.0054 |
2.6142 |
3.2927 |
| H4 |
1.0852 |
2.1356 |
2.0054 |
| 3.0935 |
2.4741 |
| H5 |
2.0988 |
1.0820 |
2.6142 |
3.0935 |
| 1.8634 |
| H6 |
2.0763 |
1.0808 |
3.2927 |
2.4741 |
1.8634 |
|
Maximum atom distance is 3.2927Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
122.934 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.552 |
|
C1 |
C2 |
H6 |
119.462 |
|
C2 |
C1 |
H4 |
125.018 |
|
F3 |
C1 |
H4 |
112.048 |
|
H5 |
C2 |
H6 |
118.986 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.