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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
QCISD(T)/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6815 |
-0.6695 |
0.0000 |
|
0.9391 |
0.1757 |
0.0000 |
C2 |
0.0000 |
0.4746 |
0.0000 |
|
-0.2647 |
-0.3939 |
0.0000 |
F3 |
-1.9964 |
-0.7307 |
0.0000 |
|
2.0647 |
-0.5068 |
0.0000 |
F4 |
-0.1210 |
-1.8592 |
0.0000 |
|
1.1373 |
1.4758 |
0.0000 |
F5 |
-0.6473 |
1.6401 |
0.0000 |
|
-0.3773 |
-1.7223 |
0.0000 |
Cl6 |
1.7042 |
0.5717 |
0.0000 |
|
-1.7334 |
0.4759 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
Cl6 |
C1 |
|
1.3317 |
1.3163 |
1.3151 |
2.3098 |
2.6893 |
C2 |
1.3317 |
| 2.3320 |
2.3369 |
1.3332 |
1.7070 |
F3 |
1.3163 |
2.3320 |
| 2.1888 |
2.7277 |
3.9232 |
F4 |
1.3151 |
2.3369 |
2.1888 |
| 3.5386 |
3.0399 |
F5 |
2.3098 |
1.3332 |
2.7277 |
3.5386 |
| 2.5829 |
Cl6 |
2.6893 |
1.7070 |
3.9232 |
3.0399 |
2.5829 |
|
Maximum atom distance is 3.9232Å
between atoms F3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F5 |
120.170 |
|
C1 |
C2 |
Cl6 |
124.042 |
C2 |
C1 |
F3 |
123.445 |
|
C2 |
C1 |
F4 |
123.992 |
F3 |
C1 |
F4 |
112.563 |
|
F5 |
C2 |
Cl6 |
115.788 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.