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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
CCD/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0208 |
0.3567 |
0.0000 |
|
0.3525 |
0.0581 |
0.0000 |
| C2 |
0.5054 |
-1.0995 |
0.0000 |
|
-1.1464 |
0.3871 |
0.0000 |
| O3 |
-0.2600 |
-2.0313 |
0.0000 |
|
-1.9928 |
-0.4718 |
0.0000 |
| F4 |
-1.3080 |
0.4584 |
0.0000 |
|
0.5932 |
-1.2527 |
0.0000 |
| F5 |
0.5054 |
0.9881 |
1.0903 |
|
0.9296 |
0.6063 |
1.0903 |
| F6 |
0.5054 |
0.9881 |
-1.0903 |
|
0.9296 |
0.6063 |
-1.0903 |
| H7 |
1.5983 |
-1.2047 |
0.0000 |
|
-1.3659 |
1.4630 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5346 |
2.4044 |
1.3327 |
1.3499 |
1.3499 |
2.2196 |
| C2 |
1.5346 |
|
1.2059 |
2.3907 |
2.3552 |
2.3552 |
1.0980 |
| O3 |
2.4044 |
1.2059 |
| 2.7013 |
3.3002 |
3.3002 |
2.0338 |
| F4 |
1.3327 |
2.3907 |
2.7013 |
| 2.1812 |
2.1812 |
3.3485 |
| F5 |
1.3499 |
2.3552 |
3.3002 |
2.1812 |
| 2.1806 |
2.6818 |
| F6 |
1.3499 |
2.3552 |
3.3002 |
2.1812 |
2.1806 |
| 2.6818 |
| H7 |
2.2196 |
1.0980 |
2.0338 |
3.3485 |
2.6818 |
2.6818 |
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Maximum atom distance is 3.3485Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.195 |
|
C2 |
C1 |
F4 |
112.783 |
|
C2 |
C1 |
F5 |
109.299 |
|
C2 |
C1 |
F6 |
109.299 |
|
F4 |
C1 |
F5 |
108.798 |
|
F4 |
C1 |
F6 |
108.798 |
|
F5 |
C1 |
F6 |
107.736 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.909 |
|
O3 |
C2 |
H7 |
123.895 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.