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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
MP2/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7677 |
-0.6049 |
-0.2870 |
|
0.7874 |
-0.5781 |
-0.2889 |
| C2 |
0.4637 |
0.0195 |
0.3353 |
|
-0.4694 |
-0.0005 |
0.3278 |
| F3 |
-1.8938 |
0.1050 |
0.1507 |
|
1.8878 |
0.1484 |
0.1852 |
| F4 |
1.5526 |
-0.7593 |
-0.0087 |
|
-1.5325 |
-0.7973 |
-0.0538 |
| F5 |
0.6715 |
1.2760 |
-0.1838 |
|
-0.7006 |
1.2630 |
-0.1635 |
| H6 |
-0.7075 |
-0.5381 |
-1.3826 |
|
0.7433 |
-0.4853 |
-1.3834 |
| H7 |
-0.8621 |
-1.6502 |
0.0400 |
|
0.9030 |
-1.6286 |
0.0137 |
| H8 |
0.4214 |
0.1049 |
1.4301 |
|
-0.4471 |
0.0583 |
1.4249 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5144 |
1.4013 |
2.3420 |
2.3706 |
1.0993 |
1.0993 |
2.2060 |
| C2 |
1.5144 |
| 2.3663 |
1.3822 |
1.3753 |
2.1526 |
2.1524 |
1.0990 |
| F3 |
1.4013 |
2.3663 |
| 3.5567 |
2.8397 |
2.0426 |
2.0390 |
2.6452 |
| F4 |
2.3420 |
1.3822 |
3.5567 |
| 2.2247 |
2.6541 |
2.5743 |
2.0240 |
| F5 |
2.3706 |
1.3753 |
2.8397 |
2.2247 |
| 2.5748 |
3.3113 |
2.0096 |
| H6 |
1.0993 |
2.1526 |
2.0426 |
2.6541 |
2.5748 |
| 1.8124 |
3.0982 |
| H7 |
1.0993 |
2.1524 |
2.0390 |
2.5743 |
3.3113 |
1.8124 |
| 2.5807 |
| H8 |
2.2060 |
1.0990 |
2.6452 |
2.0240 |
2.0096 |
3.0982 |
2.5807 |
|
Maximum atom distance is 3.5567Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.818 |
|
C1 |
C2 |
F5 |
110.148 |
|
C2 |
C1 |
F3 |
108.433 |
|
F4 |
C2 |
F5 |
107.566 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.212 |
|
C2 |
C1 |
H6 |
109.872 |
|
C2 |
C1 |
H7 |
109.854 |
|
F3 |
C1 |
H6 |
108.939 |
|
F3 |
C1 |
H7 |
108.647 |
|
F4 |
C2 |
H8 |
108.787 |
|
F5 |
C2 |
H8 |
108.109 |
|
H6 |
C1 |
H7 |
111.040 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.