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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6902 |
-0.6447 |
0.0000 |
|
-0.9250 |
-0.1908 |
0.0000 |
| C2 |
0.0000 |
0.4920 |
0.0000 |
|
0.2563 |
0.4200 |
0.0000 |
| F3 |
-2.0461 |
-0.7039 |
0.0000 |
|
-2.1133 |
0.4649 |
0.0000 |
| F4 |
-0.1068 |
-1.8667 |
0.0000 |
|
-1.0636 |
-1.5378 |
0.0000 |
| F5 |
-0.6299 |
1.7119 |
0.0000 |
|
0.3540 |
1.7895 |
0.0000 |
| Cl6 |
1.7169 |
0.5085 |
0.0000 |
|
1.7304 |
-0.4603 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
| C1 |
|
1.3298 |
1.3572 |
1.3541 |
2.3574 |
2.6690 |
| C2 |
1.3298 |
| 2.3700 |
2.3611 |
1.3730 |
1.7170 |
| F3 |
1.3572 |
2.3700 |
| 2.2611 |
2.8004 |
3.9535 |
| F4 |
1.3541 |
2.3611 |
2.2611 |
| 3.6166 |
2.9945 |
| F5 |
2.3574 |
1.3730 |
2.8004 |
3.6166 |
| 2.6374 |
| Cl6 |
2.6690 |
1.7170 |
3.9535 |
2.9945 |
2.6374 |
|
Maximum atom distance is 3.9535Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F5 |
121.423 |
|
C1 |
C2 |
Cl6 |
121.815 |
|
C2 |
C1 |
F3 |
123.770 |
|
C2 |
C1 |
F4 |
123.216 |
|
F3 |
C1 |
F4 |
113.014 |
|
F5 |
C2 |
Cl6 |
116.761 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.