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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
B97D3/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7619 |
-0.5965 |
-0.3062 |
|
-0.7416 |
-0.6077 |
-0.3330 |
| C2 |
0.4683 |
0.0282 |
0.3390 |
|
0.4625 |
0.0314 |
0.3466 |
| F3 |
-1.9225 |
0.0805 |
0.1586 |
|
-1.9260 |
0.0270 |
0.1315 |
| F4 |
1.5663 |
-0.7842 |
0.0010 |
|
1.5861 |
-0.7435 |
0.0045 |
| F5 |
0.6732 |
1.3126 |
-0.1817 |
|
0.6413 |
1.3337 |
-0.1377 |
| H6 |
-0.6637 |
-0.5035 |
-1.3968 |
|
-0.6301 |
-0.4837 |
-1.4192 |
| H7 |
-0.7962 |
-1.6590 |
-0.0300 |
|
-0.7522 |
-1.6775 |
-0.0847 |
| H8 |
0.3683 |
0.0926 |
1.4298 |
|
0.3451 |
0.0647 |
1.4371 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5232 |
1.4217 |
2.3560 |
2.3916 |
1.0990 |
1.0983 |
2.1832 |
| C2 |
1.5232 |
| 2.3982 |
1.4071 |
1.4009 |
2.1395 |
2.1406 |
1.0973 |
| F3 |
1.4217 |
2.3982 |
| 3.5978 |
2.8933 |
2.0844 |
2.0808 |
2.6199 |
| F4 |
2.3560 |
1.4071 |
3.5978 |
| 2.2864 |
2.6468 |
2.5195 |
2.0605 |
| F5 |
2.3916 |
1.4009 |
2.8933 |
2.2864 |
| 2.5616 |
3.3185 |
2.0441 |
| H6 |
1.0990 |
2.1395 |
2.0844 |
2.6468 |
2.5616 |
| 1.7947 |
3.0676 |
| H7 |
1.0983 |
2.1406 |
2.0808 |
2.5195 |
3.3185 |
1.7947 |
| 2.5604 |
| H8 |
2.1832 |
1.0973 |
2.6199 |
2.0605 |
2.0441 |
3.0676 |
2.5604 |
|
Maximum atom distance is 3.5978Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
106.959 |
|
C1 |
C2 |
F5 |
109.675 |
|
C2 |
C1 |
F3 |
108.995 |
|
F4 |
C2 |
F5 |
109.024 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.811 |
|
C2 |
C1 |
H6 |
108.267 |
|
C2 |
C1 |
H7 |
108.388 |
|
F3 |
C1 |
H6 |
110.925 |
|
F3 |
C1 |
H7 |
110.669 |
|
F4 |
C2 |
H8 |
110.107 |
|
F5 |
C2 |
H8 |
109.210 |
|
H6 |
C1 |
H7 |
109.525 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.