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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
MP2=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3567 |
0.1995 |
0.0000 |
|
-0.4084 |
0.0148 |
0.0000 |
| C2 |
-1.1483 |
0.2303 |
0.0000 |
|
0.8616 |
-0.7933 |
0.0000 |
| F3 |
0.8212 |
1.4477 |
0.0000 |
|
-1.4537 |
-0.8105 |
0.0000 |
| F4 |
0.8212 |
-0.4248 |
1.0745 |
|
-0.4811 |
0.7895 |
1.0745 |
| F5 |
0.8212 |
-0.4248 |
-1.0745 |
|
-0.4811 |
0.7895 |
-1.0745 |
| F6 |
-1.6049 |
-1.0520 |
0.0000 |
|
1.9179 |
0.0653 |
0.0000 |
| H7 |
-1.4889 |
0.7532 |
0.8929 |
|
0.8810 |
-1.4170 |
0.8929 |
| H8 |
-1.4889 |
0.7532 |
-0.8929 |
|
0.8810 |
-1.4170 |
-0.8929 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5054 |
1.3318 |
1.3266 |
1.3266 |
2.3269 |
2.1237 |
2.1237 |
| C2 |
1.5054 |
| 2.3153 |
2.3372 |
2.3372 |
1.3612 |
1.0893 |
1.0893 |
| F3 |
1.3318 |
2.3153 |
| 2.1588 |
2.1588 |
3.4834 |
2.5721 |
2.5721 |
| F4 |
1.3266 |
2.3372 |
2.1588 |
| 2.1490 |
2.7265 |
2.5994 |
3.2549 |
| F5 |
1.3266 |
2.3372 |
2.1588 |
2.1490 |
| 2.7265 |
3.2549 |
2.5994 |
| F6 |
2.3269 |
1.3612 |
3.4834 |
2.7265 |
2.7265 |
| 2.0173 |
2.0173 |
| H7 |
2.1237 |
1.0893 |
2.5721 |
2.5994 |
3.2549 |
2.0173 |
| 1.7859 |
| H8 |
2.1237 |
1.0893 |
2.5721 |
3.2549 |
2.5994 |
2.0173 |
1.7859 |
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Maximum atom distance is 3.4834Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.423 |
|
C2 |
C1 |
F3 |
109.235 |
|
C2 |
C1 |
F4 |
111.080 |
|
C2 |
C1 |
F5 |
111.080 |
|
F3 |
C1 |
F4 |
108.598 |
|
F3 |
C1 |
F5 |
108.598 |
|
F4 |
C1 |
F5 |
108.182 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.807 |
|
C1 |
C2 |
H8 |
108.807 |
|
F6 |
C2 |
H7 |
110.322 |
|
F6 |
C2 |
H8 |
110.322 |
|
H7 |
C2 |
H8 |
110.113 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.