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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 CF2ClCFCl2 (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)
1A C1
1910171554
InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8 INChIKey=AJDIZQLSFPQPEY-UHFFFAOYSA-N
mPW1PW91/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5819 |
0.1497 |
0.3036 |
|
-0.5803 |
0.1539 |
0.3045 |
| C2 |
-0.7276 |
-0.5250 |
-0.2176 |
|
0.7242 |
-0.5297 |
-0.2175 |
| F3 |
0.4830 |
0.2486 |
1.6417 |
|
-0.4774 |
0.2570 |
1.6421 |
| Cl4 |
1.9618 |
-0.8820 |
-0.0865 |
|
-1.9668 |
-0.8717 |
-0.0784 |
| Cl5 |
0.7809 |
1.7590 |
-0.3843 |
|
-0.7723 |
1.7618 |
-0.3885 |
| Cl6 |
-2.1628 |
0.3971 |
0.2186 |
|
2.1655 |
0.3862 |
0.2117 |
| F7 |
-0.6648 |
-0.6588 |
-1.5461 |
|
0.6573 |
-0.6678 |
-1.5455 |
| F8 |
-0.8164 |
-1.7462 |
0.3233 |
|
0.8077 |
-1.7495 |
0.3274 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
Cl4 |
Cl5 |
Cl6 |
F7 |
F8 |
| C1 |
|
1.5625 |
1.3455 |
1.7666 |
1.7614 |
2.7571 |
2.3726 |
2.3558 |
| C2 |
1.5625 |
| 2.3497 |
2.7162 |
2.7423 |
1.7608 |
1.3368 |
1.3386 |
| F3 |
1.3455 |
2.3497 |
| 2.5401 |
2.5445 |
3.0079 |
3.5076 |
2.7214 |
| Cl4 |
1.7666 |
2.7162 |
2.5401 |
| 2.9083 |
4.3292 |
3.0133 |
2.9382 |
| Cl5 |
1.7614 |
2.7423 |
2.5445 |
2.9083 |
| 3.2990 |
3.0473 |
3.9164 |
| Cl6 |
2.7571 |
1.7608 |
3.0079 |
4.3292 |
3.2990 |
| 2.5442 |
2.5333 |
| F7 |
2.3726 |
1.3368 |
3.5076 |
3.0133 |
3.0473 |
2.5442 |
| 2.1680 |
| F8 |
2.3558 |
1.3386 |
2.7214 |
2.9382 |
3.9164 |
2.5333 |
2.1680 |
|
Maximum atom distance is 4.3292Å
between atoms Cl4 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.983 |
|
C1 |
C2 |
F7 |
109.594 |
|
C1 |
C2 |
F8 |
108.349 |
|
C2 |
C1 |
F3 |
107.569 |
|
C2 |
C1 |
Cl4 |
109.197 |
|
C2 |
C1 |
Cl5 |
111.038 |
|
F3 |
C1 |
Cl4 |
108.659 |
|
F3 |
C1 |
Cl5 |
109.238 |
|
Cl4 |
C1 |
Cl5 |
111.046 |
|
Cl6 |
C2 |
F7 |
109.685 |
|
Cl6 |
C2 |
F8 |
108.883 |
|
F7 |
C2 |
F8 |
108.263 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.