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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0206 |
0.3632 |
0.0000 |
|
0.3596 |
0.0553 |
0.0000 |
| C2 |
0.5008 |
-1.0904 |
0.0000 |
|
-1.1334 |
0.3939 |
0.0000 |
| O3 |
-0.2612 |
-2.0237 |
0.0000 |
|
-1.9893 |
-0.4541 |
0.0000 |
| F4 |
-1.2948 |
0.4471 |
0.0000 |
|
0.5692 |
-1.2459 |
0.0000 |
| F5 |
0.5008 |
0.9842 |
1.0790 |
|
0.9317 |
0.5929 |
1.0790 |
| F6 |
0.5008 |
0.9842 |
-1.0790 |
|
0.9317 |
0.5929 |
-1.0790 |
| H7 |
1.5997 |
-1.1878 |
0.0000 |
|
-1.3358 |
1.4784 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5309 |
2.4035 |
1.3180 |
1.3343 |
1.3343 |
2.2134 |
| C2 |
1.5309 |
|
1.2048 |
2.3639 |
2.3384 |
2.3384 |
1.1032 |
| O3 |
2.4035 |
1.2048 |
| 2.6782 |
3.2852 |
3.2852 |
2.0400 |
| F4 |
1.3180 |
2.3639 |
2.6782 |
| 2.1626 |
2.1626 |
3.3243 |
| F5 |
1.3343 |
2.3384 |
3.2852 |
2.1626 |
| 2.1579 |
2.6626 |
| F6 |
1.3343 |
2.3384 |
3.2852 |
2.1626 |
2.1579 |
| 2.6626 |
| H7 |
2.2134 |
1.1032 |
2.0400 |
3.3243 |
2.6626 |
2.6626 |
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Maximum atom distance is 3.3243Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.489 |
|
C2 |
C1 |
F4 |
111.928 |
|
C2 |
C1 |
F5 |
109.210 |
|
C2 |
C1 |
F6 |
109.210 |
|
F4 |
C1 |
F5 |
109.241 |
|
F4 |
C1 |
F6 |
109.241 |
|
F5 |
C1 |
F6 |
107.924 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.347 |
|
O3 |
C2 |
H7 |
124.164 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.