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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
MP2=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4374 |
0.0000 |
|
0.4365 |
0.0284 |
0.0000 |
| C2 |
-0.6983 |
-0.7021 |
0.0000 |
|
-0.6553 |
-0.7424 |
0.0000 |
| F3 |
1.3166 |
0.5215 |
0.0000 |
|
0.4350 |
1.3477 |
0.0000 |
| F4 |
-0.5775 |
1.6283 |
0.0000 |
|
1.6623 |
-0.4706 |
0.0000 |
| F5 |
-0.0752 |
-1.8940 |
0.0000 |
|
-1.8852 |
-0.1979 |
0.0000 |
| H6 |
-1.7856 |
-0.7139 |
0.0000 |
|
-0.5965 |
-1.8282 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
| C1 |
|
1.3365 |
1.3193 |
1.3235 |
2.3327 |
2.1246 |
| C2 |
1.3365 |
| 2.3574 |
2.3335 |
1.3450 |
1.0874 |
| F3 |
1.3193 |
2.3574 |
| 2.1938 |
2.7879 |
3.3392 |
| F4 |
1.3235 |
2.3335 |
2.1938 |
| 3.5580 |
2.6354 |
| F5 |
2.3327 |
1.3450 |
2.7879 |
3.5580 |
| 2.0780 |
| H6 |
2.1246 |
1.0874 |
3.3392 |
2.6354 |
2.0780 |
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Maximum atom distance is 3.5580Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.900 |
|
C2 |
C1 |
F3 |
125.155 |
|
C2 |
C1 |
F4 |
122.630 |
|
F3 |
C1 |
F4 |
112.215 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.121 |
|
F5 |
C2 |
H6 |
116.979 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.