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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
B3LYP/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 |
1.4765 |
|
0.0000 |
-1.4765 |
0.0000 |
C2 |
0.0000 |
0.0000 |
-0.0289 |
|
0.0000 |
0.0289 |
-0.0000 |
H3 |
0.0000 |
-1.0284 |
1.8413 |
|
-1.0284 |
-1.8413 |
0.0000 |
H4 |
0.8906 |
0.5142 |
1.8413 |
|
0.5142 |
-1.8413 |
-0.8906 |
H5 |
-0.8906 |
0.5142 |
1.8413 |
|
0.5142 |
-1.8413 |
0.8906 |
F6 |
0.0000 |
1.2572 |
-0.5263 |
|
1.2572 |
0.5263 |
-0.0000 |
F7 |
-1.0888 |
-0.6286 |
-0.5263 |
|
-0.6286 |
0.5263 |
1.0888 |
F8 |
1.0888 |
-0.6286 |
-0.5263 |
|
-0.6286 |
0.5263 |
-1.0888 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
H5 |
F6 |
F7 |
F8 |
C1 |
|
1.5054 |
1.0912 |
1.0912 |
1.0912 |
2.3646 |
2.3646 |
2.3646 |
C2 |
1.5054 |
| 2.1343 |
2.1343 |
2.1343 |
1.3520 |
1.3520 |
1.3520 |
H3 |
1.0912 |
2.1343 |
| 1.7813 |
1.7813 |
3.2908 |
2.6364 |
2.6364 |
H4 |
1.0912 |
2.1343 |
1.7813 |
| 1.7813 |
2.6364 |
3.2908 |
2.6364 |
H5 |
1.0912 |
2.1343 |
1.7813 |
1.7813 |
| 2.6364 |
2.6364 |
3.2908 |
F6 |
2.3646 |
1.3520 |
3.2908 |
2.6364 |
2.6364 |
| 2.1775 |
2.1775 |
F7 |
2.3646 |
1.3520 |
2.6364 |
3.2908 |
2.6364 |
2.1775 |
| 2.1775 |
F8 |
2.3646 |
1.3520 |
2.6364 |
2.6364 |
3.2908 |
2.1775 |
2.1775 |
|
Maximum atom distance is 3.2908Å
between atoms H4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
111.585 |
|
C1 |
C2 |
F7 |
111.585 |
C1 |
C2 |
F8 |
111.585 |
|
F6 |
C2 |
F7 |
107.277 |
F6 |
C2 |
F8 |
107.277 |
|
F7 |
C2 |
F8 |
107.277 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H3 |
109.535 |
|
C2 |
C1 |
H4 |
109.535 |
C2 |
C1 |
H5 |
109.535 |
|
H3 |
C1 |
H4 |
109.408 |
H3 |
C1 |
H5 |
109.408 |
|
H4 |
C1 |
H5 |
109.408 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.