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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/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 |
0.4326 |
0.0000 |
|
0.4318 |
0.0270 |
0.0000 |
| C2 |
-0.7158 |
-0.6875 |
0.0000 |
|
-0.6414 |
-0.7574 |
0.0000 |
| F3 |
1.3261 |
0.4942 |
0.0000 |
|
0.4103 |
1.3544 |
0.0000 |
| F4 |
-0.5590 |
1.6436 |
0.0000 |
|
1.6753 |
-0.4552 |
0.0000 |
| F5 |
-0.0909 |
-1.8891 |
0.0000 |
|
-1.8798 |
-0.2088 |
0.0000 |
| H6 |
-1.7904 |
-0.7085 |
0.0000 |
|
-0.5952 |
-1.8312 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
| C1 |
|
1.3292 |
1.3275 |
1.3338 |
2.3235 |
2.1231 |
| C2 |
1.3292 |
| 2.3591 |
2.3363 |
1.3545 |
1.0748 |
| F3 |
1.3275 |
2.3591 |
| 2.2079 |
2.7727 |
3.3405 |
| F4 |
1.3338 |
2.3363 |
2.2079 |
| 3.5636 |
2.6550 |
| F5 |
2.3235 |
1.3545 |
2.7727 |
3.5636 |
| 2.0693 |
| H6 |
2.1231 |
1.0748 |
3.3405 |
2.6550 |
2.0693 |
|
Maximum atom distance is 3.5636Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
119.943 |
|
C2 |
C1 |
F3 |
125.240 |
|
C2 |
C1 |
F4 |
122.639 |
|
F3 |
C1 |
F4 |
112.121 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
123.705 |
|
F5 |
C2 |
H6 |
116.352 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.