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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
HF/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4340 |
0.0000 |
|
0.4330 |
0.0291 |
0.0000 |
| C2 |
-0.6998 |
-0.6924 |
0.0000 |
|
-0.6439 |
-0.7448 |
0.0000 |
| F3 |
1.3489 |
0.5056 |
0.0000 |
|
0.4138 |
1.3798 |
0.0000 |
| F4 |
-0.5700 |
1.6592 |
0.0000 |
|
1.6937 |
-0.4573 |
0.0000 |
| F5 |
-0.1138 |
-1.9179 |
0.0000 |
|
-1.9059 |
-0.2423 |
0.0000 |
| H6 |
-1.7868 |
-0.6712 |
0.0000 |
|
-0.5497 |
-1.8278 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
| C1 |
|
1.3262 |
1.3508 |
1.3513 |
2.3547 |
2.1010 |
| C2 |
1.3262 |
| 2.3733 |
2.3552 |
1.3584 |
1.0871 |
| F3 |
1.3508 |
2.3733 |
| 2.2390 |
2.8307 |
3.3492 |
| F4 |
1.3513 |
2.3552 |
2.2390 |
| 3.6061 |
2.6289 |
| F5 |
2.3547 |
1.3584 |
2.8307 |
3.6061 |
| 2.0865 |
| H6 |
2.1010 |
1.0871 |
3.3492 |
2.6289 |
2.0865 |
|
Maximum atom distance is 3.6061Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
122.589 |
|
C2 |
C1 |
F3 |
124.887 |
|
C2 |
C1 |
F4 |
123.198 |
|
F3 |
C1 |
F4 |
111.915 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.731 |
|
F5 |
C2 |
H6 |
116.680 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.