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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
HF/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3636 |
0.1891 |
0.0000 |
|
-0.4095 |
0.0166 |
0.0000 |
| C2 |
-1.1608 |
0.2407 |
0.0000 |
|
0.8877 |
-0.7857 |
0.0000 |
| F3 |
0.8382 |
1.4311 |
0.0000 |
|
-1.4385 |
-0.8253 |
0.0000 |
| F4 |
0.8382 |
-0.4284 |
1.0698 |
|
-0.5145 |
0.7883 |
1.0698 |
| F5 |
0.8382 |
-0.4284 |
-1.0698 |
|
-0.5145 |
0.7883 |
-1.0698 |
| F6 |
-1.6506 |
-1.0288 |
0.0000 |
|
1.9436 |
0.0725 |
0.0000 |
| H7 |
-1.4961 |
0.7558 |
0.8908 |
|
0.9226 |
-1.3994 |
0.8908 |
| H8 |
-1.4961 |
0.7558 |
-0.8908 |
|
0.9226 |
-1.3994 |
-0.8908 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5253 |
1.3295 |
1.3232 |
1.3232 |
2.3537 |
2.1385 |
2.1385 |
| C2 |
1.5253 |
| 2.3266 |
2.3639 |
2.3639 |
1.3606 |
1.0823 |
1.0823 |
| F3 |
1.3295 |
2.3266 |
| 2.1452 |
2.1452 |
3.4992 |
2.5881 |
2.5881 |
| F4 |
1.3232 |
2.3639 |
2.1452 |
| 2.1396 |
2.7747 |
2.6236 |
3.2703 |
| F5 |
1.3232 |
2.3639 |
2.1452 |
2.1396 |
| 2.7747 |
3.2703 |
2.6236 |
| F6 |
2.3537 |
1.3606 |
3.4992 |
2.7747 |
2.7747 |
| 2.0005 |
2.0005 |
| H7 |
2.1385 |
1.0823 |
2.5881 |
2.6236 |
3.2703 |
2.0005 |
| 1.7816 |
| H8 |
2.1385 |
1.0823 |
2.5881 |
3.2703 |
2.6236 |
2.0005 |
1.7816 |
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Maximum atom distance is 3.4992Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.158 |
|
C2 |
C1 |
F3 |
108.975 |
|
C2 |
C1 |
F4 |
111.977 |
|
C2 |
C1 |
F5 |
111.977 |
|
F3 |
C1 |
F4 |
107.931 |
|
F3 |
C1 |
F5 |
107.931 |
|
F4 |
C1 |
F5 |
107.893 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.007 |
|
C1 |
C2 |
H8 |
109.007 |
|
F6 |
C2 |
H7 |
109.426 |
|
F6 |
C2 |
H8 |
109.426 |
|
H7 |
C2 |
H8 |
110.791 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.