|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/SDD
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7801 |
-0.5450 |
-0.3570 |
|
-0.7600 |
-0.5540 |
-0.3855 |
| C2 |
0.4445 |
0.0158 |
0.3268 |
|
0.4384 |
0.0177 |
0.3349 |
| F3 |
-1.9148 |
0.1008 |
0.1959 |
|
-1.9198 |
0.0477 |
0.1650 |
| F4 |
1.5255 |
-0.8142 |
0.0252 |
|
1.5449 |
-0.7765 |
0.0295 |
| F5 |
0.7543 |
1.2716 |
-0.1810 |
|
0.7249 |
1.2945 |
-0.1326 |
| H6 |
-0.7607 |
-0.3459 |
-1.4146 |
|
-0.7278 |
-0.3249 |
-1.4368 |
| H7 |
-0.8695 |
-1.5994 |
-0.1598 |
|
-0.8260 |
-1.6154 |
-0.2191 |
| H8 |
0.3590 |
0.0970 |
1.3943 |
|
0.3330 |
0.0667 |
1.4025 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5106 |
1.4178 |
2.3525 |
2.3845 |
1.0764 |
1.0764 |
2.1856 |
| C2 |
1.5106 |
| 2.3645 |
1.3959 |
1.3895 |
2.1485 |
2.1384 |
1.0740 |
| F3 |
1.4178 |
2.3645 |
| 3.5640 |
2.9389 |
2.0311 |
2.0273 |
2.5703 |
| F4 |
2.3525 |
1.3959 |
3.5640 |
| 2.2334 |
2.7421 |
2.5272 |
2.0162 |
| F5 |
2.3845 |
1.3895 |
2.9389 |
2.2334 |
| 2.5364 |
3.2985 |
2.0044 |
| H6 |
1.0764 |
2.1485 |
2.0311 |
2.7421 |
2.5364 |
| 1.7770 |
3.0562 |
| H7 |
1.0764 |
2.1384 |
2.0273 |
2.5272 |
3.2985 |
1.7770 |
| 2.6082 |
| H8 |
2.1856 |
1.0740 |
2.5703 |
2.0162 |
2.0044 |
3.0562 |
2.6082 |
|
Maximum atom distance is 3.5640Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.011 |
|
C1 |
C2 |
F5 |
110.540 |
|
C2 |
C1 |
F3 |
107.645 |
|
F4 |
C2 |
F5 |
106.605 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.424 |
|
C2 |
C1 |
H6 |
111.191 |
|
C2 |
C1 |
H7 |
110.371 |
|
F3 |
C1 |
H6 |
108.261 |
|
F3 |
C1 |
H7 |
107.955 |
|
F4 |
C2 |
H8 |
108.742 |
|
F5 |
C2 |
H8 |
108.224 |
|
H6 |
C1 |
H7 |
111.269 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.