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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 |
0.3507 |
0.1926 |
0.0000 |
|
-0.4001 |
0.0014 |
0.0000 |
| C2 |
-1.1715 |
0.2545 |
0.0000 |
|
0.9016 |
-0.7902 |
0.0000 |
| F3 |
0.8517 |
1.4729 |
0.0000 |
|
-1.4585 |
-0.8760 |
0.0000 |
| F4 |
0.8517 |
-0.4402 |
1.1023 |
|
-0.5319 |
0.7976 |
1.1023 |
| F5 |
0.8517 |
-0.4402 |
-1.1023 |
|
-0.5319 |
0.7976 |
-1.1023 |
| F6 |
-1.6718 |
-1.0586 |
0.0000 |
|
1.9754 |
0.1163 |
0.0000 |
| H7 |
-1.5120 |
0.7561 |
0.8923 |
|
0.9565 |
-1.3938 |
0.8923 |
| H8 |
-1.5120 |
0.7561 |
-0.8923 |
|
0.9565 |
-1.3938 |
-0.8923 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5235 |
1.3748 |
1.3661 |
1.3661 |
2.3783 |
2.1409 |
2.1409 |
| C2 |
1.5235 |
| 2.3617 |
2.4065 |
2.4065 |
1.4052 |
1.0787 |
1.0787 |
| F3 |
1.3748 |
2.3617 |
| 2.2079 |
2.2079 |
3.5744 |
2.6262 |
2.6262 |
| F4 |
1.3661 |
2.4065 |
2.2079 |
| 2.2046 |
2.8223 |
2.6574 |
3.3160 |
| F5 |
1.3661 |
2.4065 |
2.2079 |
2.2046 |
| 2.8223 |
3.3160 |
2.6574 |
| F6 |
2.3783 |
1.4052 |
3.5744 |
2.8223 |
2.8223 |
| 2.0285 |
2.0285 |
| H7 |
2.1409 |
1.0787 |
2.6262 |
2.6574 |
3.3160 |
2.0285 |
| 1.7845 |
| H8 |
2.1409 |
1.0787 |
2.6262 |
3.3160 |
2.6574 |
2.0285 |
1.7845 |
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Maximum atom distance is 3.5744Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.523 |
|
C2 |
C1 |
F3 |
109.036 |
|
C2 |
C1 |
F4 |
112.658 |
|
C2 |
C1 |
F5 |
112.658 |
|
F3 |
C1 |
F4 |
107.320 |
|
F3 |
C1 |
F5 |
107.320 |
|
F4 |
C1 |
F5 |
107.581 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.526 |
|
C1 |
C2 |
H8 |
109.526 |
|
F6 |
C2 |
H7 |
108.793 |
|
F6 |
C2 |
H8 |
108.793 |
|
H7 |
C2 |
H8 |
111.619 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.