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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
PBE1PBE/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7750 |
-0.5847 |
-0.2883 |
|
0.7958 |
-0.5553 |
-0.2898 |
| C2 |
0.4653 |
0.0205 |
0.3282 |
|
-0.4705 |
-0.0006 |
0.3213 |
| F3 |
-1.8830 |
0.1105 |
0.1543 |
|
1.8765 |
0.1605 |
0.1860 |
| F4 |
1.5287 |
-0.7678 |
-0.0054 |
|
-1.5056 |
-0.8107 |
-0.0470 |
| F5 |
0.6907 |
1.2598 |
-0.1822 |
|
-0.7241 |
1.2436 |
-0.1635 |
| H6 |
-0.7186 |
-0.5127 |
-1.3787 |
|
0.7535 |
-0.4591 |
-1.3789 |
| H7 |
-0.8678 |
-1.6302 |
0.0204 |
|
0.9141 |
-1.6048 |
-0.0041 |
| H8 |
0.4171 |
0.1055 |
1.4184 |
|
-0.4410 |
0.0599 |
1.4139 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5115 |
1.3808 |
2.3282 |
2.3584 |
1.0942 |
1.0941 |
2.1933 |
| C2 |
1.5115 |
| 2.3564 |
1.3651 |
1.3591 |
2.1446 |
2.1440 |
1.0946 |
| F3 |
1.3808 |
2.3564 |
| 3.5265 |
2.8387 |
2.0234 |
2.0196 |
2.6246 |
| F4 |
2.3282 |
1.3651 |
3.5265 |
| 2.2010 |
2.6460 |
2.5470 |
2.0064 |
| F5 |
2.3584 |
1.3591 |
2.8387 |
2.2010 |
| 2.5612 |
3.2897 |
1.9923 |
| H6 |
1.0942 |
2.1446 |
2.0234 |
2.6460 |
2.5612 |
| 1.7969 |
3.0815 |
| H7 |
1.0941 |
2.1440 |
2.0196 |
2.5470 |
3.2897 |
1.7969 |
| 2.5726 |
| H8 |
2.1933 |
1.0946 |
2.6246 |
2.0064 |
1.9923 |
3.0815 |
2.5726 |
|
Maximum atom distance is 3.5265Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.959 |
|
C1 |
C2 |
F5 |
110.367 |
|
C2 |
C1 |
F3 |
109.032 |
|
F4 |
C2 |
F5 |
107.794 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.655 |
|
C2 |
C1 |
H6 |
109.742 |
|
C2 |
C1 |
H7 |
109.698 |
|
F3 |
C1 |
H6 |
109.127 |
|
F3 |
C1 |
H7 |
108.821 |
|
F4 |
C2 |
H8 |
108.815 |
|
F5 |
C2 |
H8 |
108.089 |
|
H6 |
C1 |
H7 |
110.393 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.