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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 C2ClF3 (Ethene, chlorotrifluoro-)
1A' CS
1910171554
InChI=1S/C2ClF3/c3-1(4)2(5)6 INChIKey=UUAGAQFQZIEFAH-UHFFFAOYSA-N
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6865 |
-0.6617 |
0.0000 |
|
-0.9350 |
-0.1869 |
0.0000 |
| C2 |
0.0000 |
0.4713 |
0.0000 |
|
0.2542 |
0.3968 |
0.0000 |
| F3 |
-2.0029 |
-0.7115 |
0.0000 |
|
-2.0703 |
0.4814 |
0.0000 |
| F4 |
-0.1383 |
-1.8576 |
0.0000 |
|
-1.1185 |
-1.4896 |
0.0000 |
| F5 |
-0.6328 |
1.6440 |
0.0000 |
|
0.3540 |
1.7256 |
0.0000 |
| Cl6 |
1.7109 |
0.5570 |
0.0000 |
|
1.7411 |
-0.4539 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3247 |
1.3174 |
1.3155 |
2.3063 |
2.6893 |
| C2 |
1.3247 |
| 2.3261 |
2.3330 |
1.3325 |
1.7130 |
| F3 |
1.3174 |
2.3261 |
| 2.1887 |
2.7250 |
3.9245 |
| F4 |
1.3155 |
2.3330 |
2.1887 |
| 3.5363 |
3.0414 |
| F5 |
2.3063 |
1.3325 |
2.7250 |
3.5363 |
| 2.5834 |
| Cl6 |
2.6893 |
1.7130 |
3.9245 |
3.0414 |
2.5834 |
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Maximum atom distance is 3.9245Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
120.438 |
|
C1 |
C2 |
Cl6 |
124.081 |
|
C2 |
C1 |
F3 |
123.377 |
|
C2 |
C1 |
F4 |
124.164 |
|
F3 |
C1 |
F4 |
112.459 |
|
F5 |
C2 |
Cl6 |
115.482 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.