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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
CCSD(T)/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7605 |
-0.6098 |
-0.2807 |
|
0.7818 |
-0.5810 |
-0.2832 |
| C2 |
0.4666 |
0.0216 |
0.3341 |
|
-0.4719 |
0.0002 |
0.3273 |
| F3 |
-1.8765 |
0.0979 |
0.1481 |
|
1.8705 |
0.1477 |
0.1794 |
| F4 |
1.5509 |
-0.7447 |
-0.0099 |
|
-1.5285 |
-0.7881 |
-0.0515 |
| F5 |
0.6454 |
1.2726 |
-0.1837 |
|
-0.6790 |
1.2578 |
-0.1635 |
| H6 |
-0.6829 |
-0.5517 |
-1.3676 |
|
0.7187 |
-0.4989 |
-1.3695 |
| H7 |
-0.8449 |
-1.6506 |
0.0355 |
|
0.8915 |
-1.6262 |
0.0094 |
| H8 |
0.4126 |
0.0995 |
1.4212 |
|
-0.4362 |
0.0534 |
1.4166 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5108 |
1.3893 |
2.3311 |
2.3515 |
1.0912 |
1.0910 |
2.1853 |
| C2 |
1.5108 |
| 2.3517 |
1.3716 |
1.3657 |
2.1321 |
2.1460 |
1.0912 |
| F3 |
1.3893 |
2.3517 |
| 3.5329 |
2.8018 |
2.0356 |
2.0332 |
2.6193 |
| F4 |
2.3311 |
1.3716 |
3.5329 |
| 2.2180 |
2.6211 |
2.5617 |
2.0141 |
| F5 |
2.3515 |
1.3657 |
2.8018 |
2.2180 |
| 2.5483 |
3.2885 |
2.0016 |
| H6 |
1.0912 |
2.1321 |
2.0356 |
2.6211 |
2.5483 |
| 1.7895 |
3.0662 |
| H7 |
1.0910 |
2.1460 |
2.0332 |
2.5617 |
3.2885 |
1.7895 |
| 2.5621 |
| H8 |
2.1853 |
1.0912 |
2.6193 |
2.0141 |
2.0016 |
3.0662 |
2.5621 |
|
Maximum atom distance is 3.5329Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.850 |
|
C1 |
C2 |
F5 |
109.567 |
|
C2 |
C1 |
F3 |
108.296 |
|
F4 |
C2 |
F5 |
108.250 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.267 |
|
C2 |
C1 |
H6 |
108.985 |
|
C2 |
C1 |
H7 |
110.101 |
|
F3 |
C1 |
H6 |
109.715 |
|
F3 |
C1 |
H7 |
109.533 |
|
F4 |
C2 |
H8 |
109.200 |
|
F5 |
C2 |
H8 |
108.592 |
|
H6 |
C1 |
H7 |
110.181 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.