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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
PBEPBE/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4481 |
0.0000 |
|
0.0494 |
0.4454 |
0.0000 |
| C2 |
1.2140 |
-0.1079 |
0.0000 |
|
1.1947 |
-0.2410 |
0.0000 |
| F3 |
-1.1679 |
-0.3217 |
0.0000 |
|
-1.1963 |
-0.1911 |
0.0000 |
| H4 |
-0.2271 |
1.5164 |
0.0000 |
|
-0.0587 |
1.5322 |
0.0000 |
| H5 |
1.3535 |
-1.1902 |
0.0000 |
|
1.2142 |
-1.3321 |
0.0000 |
| H6 |
2.1010 |
0.5278 |
0.0000 |
|
2.1463 |
0.2931 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3353 |
1.3988 |
1.0922 |
2.1251 |
2.1025 |
| C2 |
1.3353 |
| 2.3915 |
2.1714 |
1.0913 |
1.0912 |
| F3 |
1.3988 |
2.3915 |
| 2.0649 |
2.6668 |
3.3775 |
| H4 |
1.0922 |
2.1714 |
2.0649 |
| 3.1344 |
2.5293 |
| H5 |
2.1251 |
1.0913 |
2.6668 |
3.1344 |
| 1.8736 |
| H6 |
2.1025 |
1.0912 |
3.3775 |
2.5293 |
1.8736 |
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Maximum atom distance is 3.3775Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
122.002 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.952 |
|
C1 |
C2 |
H6 |
119.765 |
|
C2 |
C1 |
H4 |
126.609 |
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F3 |
C1 |
H4 |
111.389 |
|
H5 |
C2 |
H6 |
118.284 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.