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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 CHF2CH2F (Ethane, 1,1,2-trifluoro)
1A C1
1910171554
InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2 INChIKey=WGZYQOSEVSXDNI-UHFFFAOYSA-N
B1B95/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7541 |
-0.5863 |
-0.3082 |
|
-0.7340 |
-0.5970 |
-0.3350 |
| C2 |
0.4603 |
0.0262 |
0.3358 |
|
0.4545 |
0.0291 |
0.3434 |
| F3 |
-1.8993 |
0.0833 |
0.1603 |
|
-1.9030 |
0.0304 |
0.1333 |
| F4 |
1.5440 |
-0.7757 |
0.0040 |
|
1.5634 |
-0.7357 |
0.0073 |
| F5 |
0.6730 |
1.2916 |
-0.1808 |
|
0.6418 |
1.3128 |
-0.1366 |
| H6 |
-0.6604 |
-0.4824 |
-1.3896 |
|
-0.6272 |
-0.4620 |
-1.4117 |
| H7 |
-0.7932 |
-1.6426 |
-0.0445 |
|
-0.7495 |
-1.6606 |
-0.0998 |
| H8 |
0.3573 |
0.0911 |
1.4172 |
|
0.3340 |
0.0625 |
1.4244 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5048 |
1.4069 |
2.3269 |
2.3621 |
1.0904 |
1.0894 |
2.1612 |
| C2 |
1.5048 |
| 2.3668 |
1.3884 |
1.3833 |
2.1194 |
2.1215 |
1.0882 |
| F3 |
1.4069 |
2.3668 |
| 3.5523 |
2.8624 |
2.0633 |
2.0601 |
2.5830 |
| F4 |
2.3269 |
1.3884 |
3.5523 |
| 2.2509 |
2.6244 |
2.4933 |
2.0388 |
| F5 |
2.3621 |
1.3833 |
2.8624 |
2.2509 |
| 2.5272 |
3.2830 |
2.0235 |
| H6 |
1.0904 |
2.1194 |
2.0633 |
2.6244 |
2.5272 |
| 1.7812 |
3.0402 |
| H7 |
1.0894 |
2.1215 |
2.0601 |
2.4933 |
3.2830 |
1.7812 |
| 2.5428 |
| H8 |
2.1612 |
1.0882 |
2.5830 |
2.0388 |
2.0235 |
3.0402 |
2.5428 |
|
Maximum atom distance is 3.5523Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.008 |
|
C1 |
C2 |
F5 |
109.670 |
|
C2 |
C1 |
F3 |
108.702 |
|
F4 |
C2 |
F5 |
108.604 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.912 |
|
C2 |
C1 |
H6 |
108.441 |
|
C2 |
C1 |
H7 |
108.667 |
|
F3 |
C1 |
H6 |
110.786 |
|
F3 |
C1 |
H7 |
110.589 |
|
F4 |
C2 |
H8 |
110.232 |
|
F5 |
C2 |
H8 |
109.341 |
|
H6 |
C1 |
H7 |
109.597 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.