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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0181 |
0.3649 |
0.0000 |
|
0.3615 |
0.0533 |
0.0000 |
| C2 |
0.5014 |
-1.1052 |
0.0000 |
|
-1.1486 |
0.3920 |
0.0000 |
| O3 |
-0.2523 |
-2.0347 |
0.0000 |
|
-2.0007 |
-0.4481 |
0.0000 |
| F4 |
-1.3031 |
0.4615 |
0.0000 |
|
0.5856 |
-1.2523 |
0.0000 |
| F5 |
0.5014 |
0.9875 |
1.0868 |
|
0.9343 |
0.5947 |
1.0868 |
| F6 |
0.5014 |
0.9875 |
-1.0868 |
|
0.9343 |
0.5947 |
-1.0868 |
| H7 |
1.6031 |
-1.2095 |
0.0000 |
|
-1.3591 |
1.4784 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5476 |
2.4148 |
1.3247 |
1.3425 |
1.3425 |
2.2341 |
| C2 |
1.5476 |
|
1.1966 |
2.3898 |
2.3581 |
2.3581 |
1.1066 |
| O3 |
2.4148 |
1.1966 |
| 2.7084 |
3.2989 |
3.2989 |
2.0306 |
| F4 |
1.3247 |
2.3898 |
2.7084 |
| 2.1712 |
2.1712 |
3.3524 |
| F5 |
1.3425 |
2.3581 |
3.2989 |
2.1712 |
| 2.1735 |
2.6873 |
| F6 |
1.3425 |
2.3581 |
3.2989 |
2.1712 |
2.1735 |
| 2.6873 |
| H7 |
2.2341 |
1.1066 |
2.0306 |
3.3524 |
2.6873 |
2.6873 |
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Maximum atom distance is 3.3524Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.760 |
|
C2 |
C1 |
F4 |
112.383 |
|
C2 |
C1 |
F5 |
109.153 |
|
C2 |
C1 |
F6 |
109.153 |
|
F4 |
C1 |
F5 |
108.983 |
|
F4 |
C1 |
F6 |
108.983 |
|
F5 |
C1 |
F6 |
108.093 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.607 |
|
O3 |
C2 |
H7 |
123.634 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.