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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 CH3CF3 (Ethane, 1,1,1-trifluoro-)
1A1 C3V
1910171554
InChI=1S/C2H3F3/c1-2(3,4)5/h1H3 INChIKey=UJPMYEOUBPIPHQ-UHFFFAOYSA-N
M06-2X/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4712 |
|
1.4712 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.0301 |
|
-0.0301 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
-1.0295 |
1.8311 |
|
1.8311 |
-1.0295 |
0.0000 |
| H4 |
0.8916 |
0.5148 |
1.8311 |
|
1.8311 |
0.5148 |
0.8916 |
| H5 |
-0.8916 |
0.5148 |
1.8311 |
|
1.8311 |
0.5148 |
-0.8916 |
| F6 |
0.0000 |
1.2476 |
-0.5237 |
|
-0.5237 |
1.2476 |
0.0000 |
| F7 |
-1.0805 |
-0.6238 |
-0.5237 |
|
-0.5237 |
-0.6238 |
-1.0805 |
| F8 |
1.0805 |
-0.6238 |
-0.5237 |
|
-0.5237 |
-0.6238 |
1.0805 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5013 |
1.0907 |
1.0907 |
1.0907 |
2.3529 |
2.3529 |
2.3529 |
| C2 |
1.5013 |
| 2.1270 |
2.1270 |
2.1270 |
1.3417 |
1.3417 |
1.3417 |
| H3 |
1.0907 |
2.1270 |
| 1.7832 |
1.7832 |
3.2758 |
2.6225 |
2.6225 |
| H4 |
1.0907 |
2.1270 |
1.7832 |
| 1.7832 |
2.6225 |
3.2758 |
2.6225 |
| H5 |
1.0907 |
2.1270 |
1.7832 |
1.7832 |
| 2.6225 |
2.6225 |
3.2758 |
| F6 |
2.3529 |
1.3417 |
3.2758 |
2.6225 |
2.6225 |
| 2.1610 |
2.1610 |
| F7 |
2.3529 |
1.3417 |
2.6225 |
3.2758 |
2.6225 |
2.1610 |
| 2.1610 |
| F8 |
2.3529 |
1.3417 |
2.6225 |
2.6225 |
3.2758 |
2.1610 |
2.1610 |
|
Maximum atom distance is 3.2758Å
between atoms H4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
111.583 |
|
C1 |
C2 |
F7 |
111.583 |
|
C1 |
C2 |
F8 |
111.583 |
|
F6 |
C2 |
F7 |
107.279 |
|
F6 |
C2 |
F8 |
107.279 |
|
F7 |
C2 |
F8 |
107.279 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
109.273 |
|
C2 |
C1 |
H4 |
109.273 |
|
C2 |
C1 |
H5 |
109.273 |
|
H3 |
C1 |
H4 |
109.669 |
|
H3 |
C1 |
H5 |
109.669 |
|
H4 |
C1 |
H5 |
109.669 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.