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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 C2HF3 (Trifluoroethylene)
1A' CS
1910171554
InChI=1S/C2HF3/c3-1-2(4)5/h1H INChIKey=MIZLGWKEZAPEFJ-UHFFFAOYSA-N
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4354 |
0.0000 |
|
0.4346 |
-0.0263 |
0.0000 |
| C2 |
-0.7060 |
-0.6997 |
0.0000 |
|
-0.7411 |
-0.6625 |
0.0000 |
| F3 |
1.3287 |
0.5184 |
0.0000 |
|
0.5976 |
1.2950 |
0.0000 |
| F4 |
-0.5792 |
1.6415 |
0.0000 |
|
1.6036 |
-0.6772 |
0.0000 |
| F5 |
-0.0799 |
-1.9024 |
0.0000 |
|
-1.9037 |
0.0350 |
0.0000 |
| H6 |
-1.7899 |
-0.7321 |
0.0000 |
|
-0.8388 |
-1.7425 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
| C1 |
|
1.3368 |
1.3313 |
1.3380 |
2.3391 |
2.1370 |
| C2 |
1.3368 |
| 2.3715 |
2.3447 |
1.3558 |
1.0844 |
| F3 |
1.3313 |
2.3715 |
| 2.2139 |
2.8007 |
3.3600 |
| F4 |
1.3380 |
2.3447 |
2.2139 |
| 3.5789 |
2.6646 |
| F5 |
2.3391 |
1.3558 |
2.8007 |
3.5789 |
| 2.0721 |
| H6 |
2.1370 |
1.0844 |
3.3600 |
2.6646 |
2.0721 |
|
Maximum atom distance is 3.5789Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
121.088 |
|
C2 |
C1 |
F3 |
124.720 |
|
C2 |
C1 |
F4 |
123.045 |
|
F3 |
C1 |
F4 |
112.236 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.984 |
|
F5 |
C2 |
H6 |
114.928 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.