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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
BLYP/6-31G(2df,p)
Point group is not available
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4373 |
0.0000 |
|
0.4363 |
0.0290 |
0.0000 |
| C2 |
-0.7036 |
-0.6994 |
0.0000 |
|
-0.6511 |
-0.7485 |
0.0000 |
| F3 |
1.3245 |
0.5143 |
0.0000 |
|
0.4252 |
1.3557 |
0.0000 |
| F4 |
-0.5707 |
1.6391 |
0.0000 |
|
1.6734 |
-0.4606 |
0.0000 |
| F5 |
-0.0857 |
-1.8986 |
0.0000 |
|
-1.8887 |
-0.2117 |
0.0000 |
| H6 |
-1.7909 |
-0.7201 |
0.0000 |
|
-0.5995 |
-1.8347 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
| C1 |
|
1.3368 |
1.3267 |
1.3304 |
2.3375 |
2.1323 |
| C2 |
1.3368 |
| 2.3635 |
2.3422 |
1.3490 |
1.0874 |
| F3 |
1.3267 |
2.3635 |
| 2.2038 |
2.7948 |
3.3510 |
| F4 |
1.3304 |
2.3422 |
2.2038 |
| 3.5708 |
2.6560 |
| F5 |
2.3375 |
1.3490 |
2.7948 |
3.5708 |
| 2.0728 |
| H6 |
2.1323 |
1.0874 |
3.3510 |
2.6560 |
2.0728 |
|
Maximum atom distance is 3.5708Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.984 |
|
C2 |
C1 |
F3 |
125.084 |
|
C2 |
C1 |
F4 |
122.840 |
|
F3 |
C1 |
F4 |
112.075 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.848 |
|
F5 |
C2 |
H6 |
116.168 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.