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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 CF3CHO (trifluoroacetaldehyde)
1A' CS
1910171554
InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H INChIKey=JVTSHOJDBRTPHD-UHFFFAOYSA-N
BLYP/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0148 |
0.3625 |
0.0000 |
|
0.3599 |
0.0458 |
0.0000 |
| C2 |
0.5077 |
-1.1151 |
0.0000 |
|
-1.1544 |
0.4105 |
0.0000 |
| O3 |
-0.2413 |
-2.0595 |
0.0000 |
|
-2.0313 |
-0.4165 |
0.0000 |
| F4 |
-1.3294 |
0.4631 |
0.0000 |
|
0.5751 |
-1.2850 |
0.0000 |
| F5 |
0.5077 |
1.0013 |
1.1051 |
|
0.9542 |
0.5915 |
1.1051 |
| F6 |
0.5077 |
1.0013 |
-1.1051 |
|
0.9542 |
0.5915 |
-1.1051 |
| H7 |
1.6207 |
-1.1996 |
0.0000 |
|
-1.3339 |
1.5122 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5577 |
2.4355 |
1.3480 |
1.3683 |
1.3683 |
2.2404 |
| C2 |
1.5577 |
|
1.2054 |
2.4220 |
2.3875 |
2.3875 |
1.1162 |
| O3 |
2.4355 |
1.2054 |
| 2.7473 |
3.3392 |
3.3392 |
2.0510 |
| F4 |
1.3480 |
2.4220 |
2.7473 |
| 2.2104 |
2.2104 |
3.3865 |
| F5 |
1.3683 |
2.3875 |
3.3392 |
2.2104 |
| 2.2102 |
2.7026 |
| F6 |
1.3683 |
2.3875 |
3.3392 |
2.2104 |
2.2102 |
| 2.7026 |
| H7 |
2.2404 |
1.1162 |
2.0510 |
3.3865 |
2.7026 |
2.7026 |
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Maximum atom distance is 3.3865Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.133 |
|
C2 |
C1 |
F4 |
112.726 |
|
C2 |
C1 |
F5 |
109.198 |
|
C2 |
C1 |
F6 |
109.198 |
|
F4 |
C1 |
F5 |
108.930 |
|
F4 |
C1 |
F6 |
108.930 |
|
F5 |
C1 |
F6 |
107.734 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.792 |
|
O3 |
C2 |
H7 |
124.075 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.