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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3632 |
0.1890 |
0.0000 |
|
-0.4092 |
0.0139 |
0.0000 |
| C2 |
-1.1577 |
0.2438 |
0.0000 |
|
0.8884 |
-0.7813 |
0.0000 |
| F3 |
0.8446 |
1.4515 |
0.0000 |
|
-1.4489 |
-0.8490 |
0.0000 |
| F4 |
0.8446 |
-0.4381 |
1.0855 |
|
-0.5202 |
0.7967 |
1.0855 |
| F5 |
0.8446 |
-0.4381 |
-1.0855 |
|
-0.5202 |
0.7967 |
-1.0855 |
| F6 |
-1.6732 |
-1.0346 |
0.0000 |
|
1.9657 |
0.0787 |
0.0000 |
| H7 |
-1.4893 |
0.7688 |
0.8967 |
|
0.9192 |
-1.4015 |
0.8967 |
| H8 |
-1.4893 |
0.7688 |
-0.8967 |
|
0.9192 |
-1.4015 |
-0.8967 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5219 |
1.3512 |
1.3429 |
1.3429 |
2.3757 |
2.1382 |
2.1382 |
| C2 |
1.5219 |
| 2.3383 |
2.3775 |
2.3775 |
1.3785 |
1.0907 |
1.0907 |
| F3 |
1.3512 |
2.3383 |
| 2.1792 |
2.1792 |
3.5384 |
2.5918 |
2.5918 |
| F4 |
1.3429 |
2.3775 |
2.1792 |
| 2.1711 |
2.8060 |
2.6343 |
3.2914 |
| F5 |
1.3429 |
2.3775 |
2.1792 |
2.1711 |
| 2.8060 |
3.2914 |
2.6343 |
| F6 |
2.3757 |
1.3785 |
3.5384 |
2.8060 |
2.8060 |
| 2.0225 |
2.0225 |
| H7 |
2.1382 |
1.0907 |
2.5918 |
2.6343 |
3.2914 |
2.0225 |
| 1.7933 |
| H8 |
2.1382 |
1.0907 |
2.5918 |
3.2914 |
2.6343 |
2.0225 |
1.7933 |
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Maximum atom distance is 3.5384Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.894 |
|
C2 |
C1 |
F3 |
108.810 |
|
C2 |
C1 |
F4 |
112.030 |
|
C2 |
C1 |
F5 |
112.030 |
|
F3 |
C1 |
F4 |
107.974 |
|
F3 |
C1 |
F5 |
107.974 |
|
F4 |
C1 |
F5 |
107.868 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.734 |
|
C1 |
C2 |
H8 |
108.734 |
|
F6 |
C2 |
H7 |
109.435 |
|
F6 |
C2 |
H8 |
109.435 |
|
H7 |
C2 |
H8 |
110.594 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.