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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**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3538 |
0.1975 |
0.0000 |
|
-0.4050 |
0.0112 |
0.0000 |
| C2 |
-1.1519 |
0.2385 |
0.0000 |
|
0.8680 |
-0.7940 |
0.0000 |
| F3 |
0.8305 |
1.4621 |
0.0000 |
|
-1.4614 |
-0.8317 |
0.0000 |
| F4 |
0.8305 |
-0.4323 |
1.0878 |
|
-0.4926 |
0.7962 |
1.0878 |
| F5 |
0.8305 |
-0.4323 |
-1.0878 |
|
-0.4926 |
0.7962 |
-1.0878 |
| F6 |
-1.6282 |
-1.0569 |
0.0000 |
|
1.9397 |
0.0756 |
0.0000 |
| H7 |
-1.4904 |
0.7593 |
0.8922 |
|
0.8924 |
-1.4147 |
0.8922 |
| H8 |
-1.4904 |
0.7593 |
-0.8922 |
|
0.8924 |
-1.4147 |
-0.8922 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5063 |
1.3515 |
1.3443 |
1.3443 |
2.3456 |
2.1243 |
2.1243 |
| C2 |
1.5063 |
| 2.3297 |
2.3586 |
2.3586 |
1.3801 |
1.0871 |
1.0871 |
| F3 |
1.3515 |
2.3297 |
| 2.1845 |
2.1845 |
3.5200 |
2.5839 |
2.5839 |
| F4 |
1.3443 |
2.3586 |
2.1845 |
| 2.1755 |
2.7602 |
2.6162 |
3.2752 |
| F5 |
1.3443 |
2.3586 |
2.1845 |
2.1755 |
| 2.7602 |
3.2752 |
2.6162 |
| F6 |
2.3456 |
1.3801 |
3.5200 |
2.7602 |
2.7602 |
| 2.0282 |
2.0282 |
| H7 |
2.1243 |
1.0871 |
2.5839 |
2.6162 |
3.2752 |
2.0282 |
| 1.7844 |
| H8 |
2.1243 |
1.0871 |
2.5839 |
3.2752 |
2.6162 |
2.0282 |
1.7844 |
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Maximum atom distance is 3.5200Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.629 |
|
C2 |
C1 |
F3 |
109.094 |
|
C2 |
C1 |
F4 |
111.543 |
|
C2 |
C1 |
F5 |
111.543 |
|
F3 |
C1 |
F4 |
108.259 |
|
F3 |
C1 |
F5 |
108.259 |
|
F4 |
C1 |
F5 |
108.034 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.919 |
|
C1 |
C2 |
H8 |
108.919 |
|
F6 |
C2 |
H7 |
110.014 |
|
F6 |
C2 |
H8 |
110.014 |
|
H7 |
C2 |
H8 |
110.307 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.