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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
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4321 |
0.0000 |
|
0.4313 |
0.0262 |
0.0000 |
| C2 |
-0.7134 |
-0.6846 |
0.0000 |
|
-0.6400 |
-0.7537 |
0.0000 |
| F3 |
1.3219 |
0.4896 |
0.0000 |
|
0.4084 |
1.3492 |
0.0000 |
| F4 |
-0.5560 |
1.6380 |
0.0000 |
|
1.6687 |
-0.4554 |
0.0000 |
| F5 |
-0.0916 |
-1.8813 |
0.0000 |
|
-1.8722 |
-0.2057 |
0.0000 |
| H6 |
-1.7888 |
-0.7019 |
0.0000 |
|
-0.5919 |
-1.8281 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
| C1 |
|
1.3251 |
1.3232 |
1.3279 |
2.3152 |
2.1179 |
| C2 |
1.3251 |
| 2.3498 |
2.3279 |
1.3486 |
1.0755 |
| F3 |
1.3232 |
2.3498 |
| 2.2012 |
2.7603 |
3.3311 |
| F4 |
1.3279 |
2.3279 |
2.2012 |
| 3.5498 |
2.6448 |
| F5 |
2.3152 |
1.3486 |
2.7603 |
3.5498 |
| 2.0667 |
| H6 |
2.1179 |
1.0755 |
3.3311 |
2.6448 |
2.0667 |
|
Maximum atom distance is 3.5498Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
119.973 |
|
C2 |
C1 |
F3 |
125.064 |
|
C2 |
C1 |
F4 |
122.677 |
|
F3 |
C1 |
F4 |
112.259 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.492 |
|
F5 |
C2 |
H6 |
116.535 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.