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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
B3LYP/CEP-121G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4328 |
0.0000 |
|
0.4320 |
0.0266 |
0.0000 |
C2 |
-0.7362 |
-0.6893 |
0.0000 |
|
-0.6428 |
-0.7772 |
0.0000 |
F3 |
1.3708 |
0.4962 |
0.0000 |
|
0.4110 |
1.3987 |
0.0000 |
F4 |
-0.5661 |
1.6911 |
0.0000 |
|
1.7227 |
-0.4611 |
0.0000 |
F5 |
-0.1119 |
-1.9369 |
0.0000 |
|
-1.9264 |
-0.2309 |
0.0000 |
H6 |
-1.8174 |
-0.7139 |
0.0000 |
|
-0.6008 |
-1.8579 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3421 |
1.3723 |
1.3798 |
2.3724 |
2.1489 |
C2 |
1.3421 |
| 2.4177 |
2.3865 |
1.3950 |
1.0815 |
F3 |
1.3723 |
2.4177 |
| 2.2759 |
2.8493 |
3.4102 |
F4 |
1.3798 |
2.3865 |
2.2759 |
| 3.6563 |
2.7110 |
F5 |
2.3724 |
1.3950 |
2.8493 |
3.6563 |
| 2.0987 |
H6 |
2.1489 |
1.0815 |
3.4102 |
2.7110 |
2.0987 |
|
Maximum atom distance is 3.6563Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F5 |
120.150 |
|
C2 |
C1 |
F3 |
125.917 |
C2 |
C1 |
F4 |
122.508 |
|
F3 |
C1 |
F4 |
111.575 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
124.570 |
|
F5 |
C2 |
H6 |
115.280 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.