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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3547 |
0.1945 |
0.0000 |
|
-0.4042 |
0.0147 |
0.0000 |
| C2 |
-1.1549 |
0.2448 |
0.0000 |
|
0.8662 |
-0.8021 |
0.0000 |
| F3 |
0.8376 |
1.4634 |
0.0000 |
|
-1.4692 |
-0.8274 |
0.0000 |
| F4 |
0.8376 |
-0.4357 |
1.0905 |
|
-0.4960 |
0.8033 |
1.0905 |
| F5 |
0.8376 |
-0.4357 |
-1.0905 |
|
-0.4960 |
0.8033 |
-1.0905 |
| F6 |
-1.6476 |
-1.0531 |
0.0000 |
|
1.9544 |
0.0600 |
0.0000 |
| H7 |
-1.4931 |
0.7566 |
0.8969 |
|
0.8944 |
-1.4149 |
0.8969 |
| H8 |
-1.4931 |
0.7566 |
-0.8969 |
|
0.8944 |
-1.4149 |
-0.8969 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5104 |
1.3577 |
1.3489 |
1.3489 |
2.3591 |
2.1294 |
2.1294 |
| C2 |
1.5104 |
| 2.3356 |
2.3711 |
2.3711 |
1.3883 |
1.0866 |
1.0866 |
| F3 |
1.3577 |
2.3356 |
| 2.1899 |
2.1899 |
3.5367 |
2.5954 |
2.5954 |
| F4 |
1.3489 |
2.3711 |
2.1899 |
| 2.1811 |
2.7833 |
2.6251 |
3.2869 |
| F5 |
1.3489 |
2.3711 |
2.1899 |
2.1811 |
| 2.7833 |
3.2869 |
2.6251 |
| F6 |
2.3591 |
1.3883 |
3.5367 |
2.7833 |
2.7833 |
| 2.0256 |
2.0256 |
| H7 |
2.1294 |
1.0866 |
2.5954 |
2.6251 |
3.2869 |
2.0256 |
| 1.7937 |
| H8 |
2.1294 |
1.0866 |
2.5954 |
3.2869 |
2.6251 |
2.0256 |
1.7937 |
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Maximum atom distance is 3.5367Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.877 |
|
C2 |
C1 |
F3 |
108.928 |
|
C2 |
C1 |
F4 |
111.925 |
|
C2 |
C1 |
F5 |
111.925 |
|
F3 |
C1 |
F4 |
108.013 |
|
F3 |
C1 |
F5 |
108.013 |
|
F4 |
C1 |
F5 |
107.888 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.074 |
|
C1 |
C2 |
H8 |
109.074 |
|
F6 |
C2 |
H7 |
109.263 |
|
F6 |
C2 |
H8 |
109.263 |
|
H7 |
C2 |
H8 |
111.254 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.