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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3610 |
0.1904 |
0.0000 |
|
0.4080 |
-0.0121 |
0.0000 |
| C2 |
-1.1538 |
0.2422 |
0.0000 |
|
-0.8849 |
0.7790 |
0.0000 |
| F3 |
0.8394 |
1.4479 |
0.0000 |
|
1.4436 |
0.8468 |
0.0000 |
| F4 |
0.8394 |
-0.4350 |
1.0818 |
|
0.5164 |
-0.7919 |
1.0818 |
| F5 |
0.8394 |
-0.4350 |
-1.0818 |
|
0.5164 |
-0.7919 |
-1.0818 |
| F6 |
-1.6603 |
-1.0363 |
0.0000 |
|
-1.9553 |
-0.0844 |
0.0000 |
| H7 |
-1.4828 |
0.7649 |
0.8959 |
|
-0.9139 |
1.3959 |
0.8959 |
| H8 |
-1.4828 |
0.7649 |
-0.8959 |
|
-0.9139 |
1.3959 |
-0.8959 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5157 |
1.3454 |
1.3380 |
1.3380 |
2.3645 |
2.1289 |
2.1289 |
| C2 |
1.5157 |
| 2.3295 |
2.3668 |
2.3668 |
1.3752 |
1.0881 |
1.0881 |
| F3 |
1.3454 |
2.3295 |
| 2.1715 |
2.1715 |
3.5242 |
2.5810 |
2.5810 |
| F4 |
1.3380 |
2.3668 |
2.1715 |
| 2.1635 |
2.7893 |
2.6205 |
3.2777 |
| F5 |
1.3380 |
2.3668 |
2.1715 |
2.1635 |
| 2.7893 |
3.2777 |
2.6205 |
| F6 |
2.3645 |
1.3752 |
3.5242 |
2.7893 |
2.7893 |
| 2.0196 |
2.0196 |
| H7 |
2.1289 |
1.0881 |
2.5810 |
2.6205 |
3.2777 |
2.0196 |
| 1.7918 |
| H8 |
2.1289 |
1.0881 |
2.5810 |
3.2777 |
2.6205 |
2.0196 |
1.7918 |
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Maximum atom distance is 3.5242Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.651 |
|
C2 |
C1 |
F3 |
108.870 |
|
C2 |
C1 |
F4 |
111.920 |
|
C2 |
C1 |
F5 |
111.920 |
|
F3 |
C1 |
F4 |
108.043 |
|
F3 |
C1 |
F5 |
108.043 |
|
F4 |
C1 |
F5 |
107.900 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.576 |
|
C1 |
C2 |
H8 |
108.576 |
|
F6 |
C2 |
H7 |
109.587 |
|
F6 |
C2 |
H8 |
109.587 |
|
H7 |
C2 |
H8 |
110.839 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.