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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
TPSSh/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7742 |
-0.6040 |
-0.2734 |
|
0.7951 |
-0.5755 |
-0.2750 |
| C2 |
0.4722 |
0.0207 |
0.3306 |
|
-0.4777 |
-0.0003 |
0.3234 |
| F3 |
-1.8739 |
0.1090 |
0.1454 |
|
1.8677 |
0.1577 |
0.1780 |
| F4 |
1.5425 |
-0.7476 |
-0.0129 |
|
-1.5204 |
-0.7898 |
-0.0551 |
| F5 |
0.6598 |
1.2617 |
-0.1833 |
|
-0.6922 |
1.2469 |
-0.1644 |
| H6 |
-0.7029 |
-0.5648 |
-1.3657 |
|
0.7395 |
-0.5123 |
-1.3671 |
| H7 |
-0.8641 |
-1.6443 |
0.0573 |
|
0.9091 |
-1.6205 |
0.0328 |
| H8 |
0.4239 |
0.1008 |
1.4227 |
|
-0.4484 |
0.0551 |
1.4177 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5195 |
1.3759 |
2.3358 |
2.3549 |
1.0953 |
1.0953 |
2.1930 |
| C2 |
1.5195 |
| 2.3551 |
1.3615 |
1.3563 |
2.1451 |
2.1524 |
1.0961 |
| F3 |
1.3759 |
2.3551 |
| 3.5258 |
2.8030 |
2.0270 |
2.0253 |
2.6290 |
| F4 |
2.3358 |
1.3615 |
3.5258 |
| 2.2013 |
2.6278 |
2.5692 |
2.0080 |
| F5 |
2.3549 |
1.3563 |
2.8030 |
2.2013 |
| 2.5673 |
3.2901 |
1.9957 |
| H6 |
1.0953 |
2.1451 |
2.0270 |
2.6278 |
2.5673 |
| 1.7934 |
3.0803 |
| H7 |
1.0953 |
2.1524 |
2.0253 |
2.5692 |
3.2901 |
1.7934 |
| 2.5629 |
| H8 |
2.1930 |
1.0961 |
2.6290 |
2.0080 |
1.9957 |
3.0803 |
2.5629 |
|
Maximum atom distance is 3.5258Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.213 |
|
C1 |
C2 |
F5 |
109.816 |
|
C2 |
C1 |
F3 |
108.759 |
|
F4 |
C2 |
F5 |
108.182 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.952 |
|
C2 |
C1 |
H6 |
109.166 |
|
C2 |
C1 |
H7 |
109.739 |
|
F3 |
C1 |
H6 |
109.698 |
|
F3 |
C1 |
H7 |
109.554 |
|
F4 |
C2 |
H8 |
109.102 |
|
F5 |
C2 |
H8 |
108.470 |
|
H6 |
C1 |
H7 |
109.906 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.