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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
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0190 |
0.3618 |
0.0000 |
|
0.3619 |
-0.0170 |
0.0000 |
| C2 |
0.5017 |
-1.0935 |
0.0000 |
|
-1.0383 |
0.6078 |
0.0000 |
| O3 |
-0.2548 |
-2.0220 |
0.0000 |
|
-2.0373 |
-0.0528 |
0.0000 |
| F4 |
-1.3022 |
0.4489 |
0.0000 |
|
0.3174 |
-1.3403 |
0.0000 |
| F5 |
0.5017 |
0.9845 |
1.0844 |
|
1.0294 |
0.4015 |
1.0844 |
| F6 |
0.5017 |
0.9845 |
-1.0844 |
|
1.0294 |
0.4015 |
-1.0844 |
| H7 |
1.6028 |
-1.1939 |
0.0000 |
|
-1.0288 |
1.7134 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5332 |
2.3994 |
1.3241 |
1.3404 |
1.3404 |
2.2200 |
| C2 |
1.5332 |
|
1.1977 |
2.3734 |
2.3439 |
2.3439 |
1.1057 |
| O3 |
2.3994 |
1.1977 |
| 2.6837 |
3.2844 |
3.2844 |
2.0339 |
| F4 |
1.3241 |
2.3734 |
2.6837 |
| 2.1718 |
2.1718 |
3.3373 |
| F5 |
1.3404 |
2.3439 |
3.2844 |
2.1718 |
| 2.1688 |
2.6708 |
| F6 |
1.3404 |
2.3439 |
3.2844 |
2.1718 |
2.1688 |
| 2.6708 |
| H7 |
2.2200 |
1.1057 |
2.0339 |
3.3373 |
2.6708 |
2.6708 |
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Maximum atom distance is 3.3373Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.477 |
|
C2 |
C1 |
F4 |
112.121 |
|
C2 |
C1 |
F5 |
109.121 |
|
C2 |
C1 |
F6 |
109.121 |
|
F4 |
C1 |
F5 |
109.195 |
|
F4 |
C1 |
F6 |
109.195 |
|
F5 |
C1 |
F6 |
108.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.557 |
|
O3 |
C2 |
H7 |
123.966 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.