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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 CF3CH2F (1,1,1,2-tetrafluoroethane)
1A' CS
1910171554
InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 INChIKey=LVGUZGTVOIAKKC-UHFFFAOYSA-N
CCD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3501 |
0.1989 |
0.0000 |
|
-0.4026 |
0.0075 |
0.0000 |
| C2 |
-1.1664 |
0.2585 |
0.0000 |
|
0.8713 |
-0.8175 |
0.0000 |
| F3 |
0.8507 |
1.5057 |
0.0000 |
|
-1.4999 |
-0.8609 |
0.0000 |
| F4 |
0.8507 |
-0.4485 |
1.1248 |
|
-0.5029 |
0.8198 |
1.1248 |
| F5 |
0.8507 |
-0.4485 |
-1.1248 |
|
-0.5029 |
0.8198 |
-1.1248 |
| F6 |
-1.6714 |
-1.0850 |
0.0000 |
|
1.9911 |
0.0805 |
0.0000 |
| H7 |
-1.5148 |
0.7714 |
0.9035 |
|
0.9092 |
-1.4363 |
0.9035 |
| H8 |
-1.5148 |
0.7714 |
-0.9035 |
|
0.9092 |
-1.4363 |
-0.9035 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5177 |
1.3994 |
1.3910 |
1.3910 |
2.3947 |
2.1498 |
2.1498 |
| C2 |
1.5177 |
| 2.3716 |
2.4154 |
2.4154 |
1.4353 |
1.0957 |
1.0957 |
| F3 |
1.3994 |
2.3716 |
| 2.2548 |
2.2548 |
3.6156 |
2.6365 |
2.6365 |
| F4 |
1.3910 |
2.4154 |
2.2548 |
| 2.2495 |
2.8340 |
2.6707 |
3.3463 |
| F5 |
1.3910 |
2.4154 |
2.2548 |
2.2495 |
| 2.8340 |
3.3463 |
2.6707 |
| F6 |
2.3947 |
1.4353 |
3.6156 |
2.8340 |
2.8340 |
| 2.0705 |
2.0705 |
| H7 |
2.1498 |
1.0957 |
2.6365 |
2.6707 |
3.3463 |
2.0705 |
| 1.8070 |
| H8 |
2.1498 |
1.0957 |
2.6365 |
3.3463 |
2.6707 |
2.0705 |
1.8070 |
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Maximum atom distance is 3.6156Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.345 |
|
C2 |
C1 |
F3 |
108.711 |
|
C2 |
C1 |
F4 |
112.206 |
|
C2 |
C1 |
F5 |
112.206 |
|
F3 |
C1 |
F4 |
107.809 |
|
F3 |
C1 |
F5 |
107.809 |
|
F4 |
C1 |
F5 |
107.918 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.636 |
|
C1 |
C2 |
H8 |
109.636 |
|
F6 |
C2 |
H7 |
109.044 |
|
F6 |
C2 |
H8 |
109.044 |
|
H7 |
C2 |
H8 |
111.085 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.