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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/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7880 |
-0.5503 |
-0.3551 |
|
-0.7675 |
-0.5598 |
-0.3840 |
| C2 |
0.4497 |
0.0164 |
0.3302 |
|
0.4435 |
0.0184 |
0.3385 |
| F3 |
-1.9197 |
0.1052 |
0.1956 |
|
-1.9248 |
0.0513 |
0.1644 |
| F4 |
1.5306 |
-0.8150 |
0.0229 |
|
1.5504 |
-0.7765 |
0.0275 |
| F5 |
0.7567 |
1.2725 |
-0.1838 |
|
0.7268 |
1.2958 |
-0.1352 |
| H6 |
-0.7680 |
-0.3543 |
-1.4187 |
|
-0.7345 |
-0.3336 |
-1.4413 |
| H7 |
-0.8852 |
-1.6078 |
-0.1482 |
|
-0.8410 |
-1.6248 |
-0.2081 |
| H8 |
0.3735 |
0.1009 |
1.4035 |
|
0.3469 |
0.0709 |
1.4121 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5241 |
1.4190 |
2.3641 |
2.3954 |
1.0817 |
1.0819 |
2.2059 |
| C2 |
1.5241 |
| 2.3749 |
1.3978 |
1.3915 |
2.1631 |
2.1561 |
1.0793 |
| F3 |
1.4190 |
2.3749 |
| 3.5751 |
2.9444 |
2.0355 |
2.0305 |
2.5919 |
| F4 |
2.3641 |
1.3978 |
3.5751 |
| 2.2359 |
2.7522 |
2.5483 |
2.0208 |
| F5 |
2.3954 |
1.3915 |
2.9444 |
2.2359 |
| 2.5488 |
3.3156 |
2.0097 |
| H6 |
1.0817 |
2.1631 |
2.0355 |
2.7522 |
2.5488 |
| 1.7887 |
3.0782 |
| H7 |
1.0819 |
2.1561 |
2.0305 |
2.5483 |
3.3156 |
1.7887 |
| 2.6290 |
| H8 |
2.2059 |
1.0793 |
2.5919 |
2.0208 |
2.0097 |
3.0782 |
2.6290 |
|
Maximum atom distance is 3.5751Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.938 |
|
C1 |
C2 |
F5 |
110.407 |
|
C2 |
C1 |
F3 |
107.542 |
|
F4 |
C2 |
F5 |
106.565 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.769 |
|
C2 |
C1 |
H6 |
111.088 |
|
C2 |
C1 |
H7 |
110.507 |
|
F3 |
C1 |
H6 |
108.215 |
|
F3 |
C1 |
H7 |
107.798 |
|
F4 |
C2 |
H8 |
108.654 |
|
F5 |
C2 |
H8 |
108.189 |
|
H6 |
C1 |
H7 |
111.522 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.