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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
QCISD(T)/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4362 |
0.0000 |
|
-0.0273 |
-0.4353 |
0.0000 |
| C2 |
1.1882 |
-0.1579 |
0.0000 |
|
-1.1760 |
0.2318 |
0.0000 |
| F3 |
-1.1459 |
-0.2660 |
0.0000 |
|
1.1603 |
0.1939 |
0.0000 |
| H4 |
-0.1766 |
1.5047 |
0.0000 |
|
0.0822 |
-1.5128 |
0.0000 |
| H5 |
1.2819 |
-1.2356 |
0.0000 |
|
-1.2022 |
1.3133 |
0.0000 |
| H6 |
2.0784 |
0.4551 |
0.0000 |
|
-2.1028 |
-0.3243 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3285 |
1.3439 |
1.0830 |
2.1067 |
2.0785 |
| C2 |
1.3285 |
| 2.3366 |
2.1510 |
1.0818 |
1.0808 |
| F3 |
1.3439 |
2.3366 |
| 2.0186 |
2.6142 |
3.3039 |
| H4 |
1.0830 |
2.1510 |
2.0186 |
| 3.1043 |
2.4873 |
| H5 |
2.1067 |
1.0818 |
2.6142 |
3.1043 |
| 1.8690 |
| H6 |
2.0785 |
1.0808 |
3.3039 |
2.4873 |
1.8690 |
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Maximum atom distance is 3.3039Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
121.936 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.531 |
|
C1 |
C2 |
H6 |
118.884 |
|
C2 |
C1 |
H4 |
125.949 |
|
F3 |
C1 |
H4 |
112.115 |
|
H5 |
C2 |
H6 |
119.586 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.