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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
HF/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7737 |
-0.5815 |
-0.2836 |
|
-0.7523 |
-0.5953 |
-0.3112 |
| C2 |
0.4637 |
0.0196 |
0.3239 |
|
0.4579 |
0.0241 |
0.3318 |
| F3 |
-1.8590 |
0.1166 |
0.1528 |
|
-1.8637 |
0.0603 |
0.1254 |
| F4 |
1.5110 |
-0.7545 |
-0.0051 |
|
1.5317 |
-0.7113 |
0.0000 |
| F5 |
0.6853 |
1.2388 |
-0.1819 |
|
0.6524 |
1.2619 |
-0.1385 |
| H6 |
-0.7160 |
-0.5191 |
-1.3687 |
|
-0.6795 |
-0.5028 |
-1.3932 |
| H7 |
-0.8671 |
-1.6195 |
0.0289 |
|
-0.8209 |
-1.6434 |
-0.0273 |
| H8 |
0.4079 |
0.1012 |
1.4059 |
|
0.3829 |
0.0754 |
1.4145 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5039 |
1.3622 |
2.3081 |
2.3350 |
1.0884 |
1.0880 |
2.1718 |
| C2 |
1.5039 |
| 2.3310 |
1.3432 |
1.3384 |
2.1324 |
2.1318 |
1.0865 |
| F3 |
1.3622 |
2.3310 |
| 3.4843 |
2.8008 |
2.0063 |
2.0033 |
2.5903 |
| F4 |
2.3081 |
1.3432 |
3.4843 |
| 2.1647 |
2.6219 |
2.5307 |
1.9848 |
| F5 |
2.3350 |
1.3384 |
2.8008 |
2.1647 |
| 2.5421 |
3.2594 |
1.9729 |
| H6 |
1.0884 |
2.1324 |
2.0063 |
2.6219 |
2.5421 |
| 1.7851 |
3.0572 |
| H7 |
1.0880 |
2.1318 |
2.0033 |
2.5307 |
3.2594 |
1.7851 |
| 2.5461 |
| H8 |
2.1718 |
1.0865 |
2.5903 |
1.9848 |
1.9729 |
3.0572 |
2.5461 |
|
Maximum atom distance is 3.4843Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.195 |
|
C1 |
C2 |
F5 |
110.342 |
|
C2 |
C1 |
F3 |
108.742 |
|
F4 |
C2 |
F5 |
107.660 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.956 |
|
C2 |
C1 |
H6 |
109.648 |
|
C2 |
C1 |
H7 |
109.629 |
|
F3 |
C1 |
H6 |
109.403 |
|
F3 |
C1 |
H7 |
109.180 |
|
F4 |
C2 |
H8 |
109.099 |
|
F5 |
C2 |
H8 |
108.451 |
|
H6 |
C1 |
H7 |
110.215 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.