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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
wB97X-D/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0160 |
0.3694 |
0.0000 |
|
0.3664 |
0.0490 |
0.0000 |
| C2 |
0.5060 |
-1.0856 |
0.0000 |
|
-1.1266 |
0.4066 |
0.0000 |
| O3 |
-0.2329 |
-2.0468 |
0.0000 |
|
-2.0177 |
-0.4155 |
0.0000 |
| F4 |
-1.3312 |
0.4214 |
0.0000 |
|
0.5391 |
-1.2881 |
0.0000 |
| F5 |
0.5060 |
1.0008 |
1.1046 |
|
0.9514 |
0.5937 |
1.1046 |
| F6 |
0.5060 |
1.0008 |
-1.1046 |
|
0.9514 |
0.5937 |
-1.1046 |
| H7 |
1.6036 |
-1.1349 |
0.0000 |
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-1.2742 |
1.4953 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5353 |
2.4290 |
1.3482 |
1.3634 |
1.3634 |
2.1871 |
| C2 |
1.5353 |
|
1.2124 |
2.3763 |
2.3607 |
2.3607 |
1.0987 |
| O3 |
2.4290 |
1.2124 |
| 2.7016 |
3.3248 |
3.3248 |
2.0504 |
| F4 |
1.3482 |
2.3763 |
2.7016 |
| 2.2206 |
2.2206 |
3.3219 |
| F5 |
1.3634 |
2.3607 |
3.3248 |
2.2206 |
| 2.2092 |
2.6431 |
| F6 |
1.3634 |
2.3607 |
3.3248 |
2.2206 |
2.2092 |
| 2.6431 |
| H7 |
2.1871 |
1.0987 |
2.0504 |
3.3219 |
2.6431 |
2.6431 |
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Maximum atom distance is 3.3248Å
between atoms O3 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.837 |
|
C2 |
C1 |
F4 |
110.828 |
|
C2 |
C1 |
F5 |
108.915 |
|
C2 |
C1 |
F6 |
108.915 |
|
F4 |
C1 |
F5 |
109.954 |
|
F4 |
C1 |
F6 |
109.954 |
|
F5 |
C1 |
F6 |
108.222 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.187 |
|
O3 |
C2 |
H7 |
124.976 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.