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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
wB97X-D/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 |
0.4334 |
0.0000 |
|
0.4323 |
0.0303 |
0.0000 |
C2 |
-0.7096 |
-0.6847 |
0.0000 |
|
-0.6334 |
-0.7557 |
0.0000 |
F3 |
1.3192 |
0.4899 |
0.0000 |
|
0.3964 |
1.3503 |
0.0000 |
F4 |
-0.5456 |
1.6370 |
0.0000 |
|
1.6712 |
-0.4298 |
0.0000 |
F5 |
-0.1017 |
-1.8797 |
0.0000 |
|
-1.8680 |
-0.2329 |
0.0000 |
H6 |
-1.7902 |
-0.7168 |
0.0000 |
|
-0.5898 |
-1.8360 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3242 |
1.3205 |
1.3215 |
2.3153 |
2.1278 |
C2 |
1.3242 |
| 2.3443 |
2.3275 |
1.3408 |
1.0811 |
F3 |
1.3205 |
2.3443 |
| 2.1894 |
2.7630 |
3.3354 |
F4 |
1.3215 |
2.3275 |
2.1894 |
| 3.5447 |
2.6626 |
F5 |
2.3153 |
1.3408 |
2.7630 |
3.5447 |
| 2.0502 |
H6 |
2.1278 |
1.0811 |
3.3354 |
2.6626 |
2.0502 |
|
Maximum atom distance is 3.5447Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F5 |
120.639 |
|
C2 |
C1 |
F3 |
124.854 |
C2 |
C1 |
F4 |
123.216 |
|
F3 |
C1 |
F4 |
111.931 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
124.105 |
|
F5 |
C2 |
H6 |
115.256 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.