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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0235 |
0.3587 |
0.0000 |
|
0.3591 |
-0.0147 |
0.0000 |
| C2 |
0.5059 |
-1.0941 |
0.0000 |
|
-1.0342 |
0.6192 |
0.0000 |
| O3 |
-0.2660 |
-2.0266 |
0.0000 |
|
-2.0434 |
-0.0493 |
0.0000 |
| F4 |
-1.3068 |
0.4477 |
0.0000 |
|
0.3065 |
-1.3470 |
0.0000 |
| F5 |
0.5059 |
0.9889 |
1.0903 |
|
1.0370 |
0.3981 |
1.0903 |
| F6 |
0.5059 |
0.9889 |
-1.0903 |
|
1.0370 |
0.3981 |
-1.0903 |
| H7 |
1.6057 |
-1.2040 |
0.0000 |
|
-1.0267 |
1.7244 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5308 |
2.4028 |
1.3333 |
1.3486 |
1.3486 |
2.2238 |
| C2 |
1.5308 |
|
1.2105 |
2.3798 |
2.3511 |
2.3511 |
1.1052 |
| O3 |
2.4028 |
1.2105 |
| 2.6844 |
3.2981 |
3.2981 |
2.0445 |
| F4 |
1.3333 |
2.3798 |
2.6844 |
| 2.1835 |
2.1835 |
3.3483 |
| F5 |
1.3486 |
2.3511 |
3.2981 |
2.1835 |
| 2.1806 |
2.6845 |
| F6 |
1.3486 |
2.3511 |
3.2981 |
2.1835 |
2.1806 |
| 2.6845 |
| H7 |
2.2238 |
1.1052 |
2.0445 |
3.3483 |
2.6845 |
2.6845 |
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Maximum atom distance is 3.3483Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.012 |
|
C2 |
C1 |
F4 |
112.203 |
|
C2 |
C1 |
F5 |
109.313 |
|
C2 |
C1 |
F6 |
109.313 |
|
F4 |
C1 |
F5 |
109.010 |
|
F4 |
C1 |
F6 |
109.010 |
|
F5 |
C1 |
F6 |
107.895 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.077 |
|
O3 |
C2 |
H7 |
123.912 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.