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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
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0203 |
0.3525 |
0.0000 |
|
0.3528 |
-0.0131 |
0.0000 |
| C2 |
0.5232 |
-1.1325 |
0.0000 |
|
-1.0780 |
0.6279 |
0.0000 |
| O3 |
-0.2543 |
-2.0962 |
0.0000 |
|
-2.1109 |
-0.0551 |
0.0000 |
| F4 |
-1.3636 |
0.4733 |
0.0000 |
|
0.3423 |
-1.4022 |
0.0000 |
| F5 |
0.5232 |
1.0228 |
1.1328 |
|
1.0676 |
0.4242 |
1.1328 |
| F6 |
0.5232 |
1.0228 |
-1.1328 |
|
1.0676 |
0.4242 |
-1.1328 |
| H7 |
1.6280 |
-1.2197 |
0.0000 |
|
-1.0604 |
1.7360 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5678 |
2.4640 |
1.3892 |
1.4091 |
1.4091 |
2.2487 |
| C2 |
1.5678 |
|
1.2382 |
2.4776 |
2.4348 |
2.4348 |
1.1083 |
| O3 |
2.4640 |
1.2382 |
| 2.7987 |
3.4082 |
3.4082 |
2.0764 |
| F4 |
1.3892 |
2.4776 |
2.7987 |
| 2.2683 |
2.2683 |
3.4375 |
| F5 |
1.4091 |
2.4348 |
3.4082 |
2.2683 |
| 2.2656 |
2.7446 |
| F6 |
1.4091 |
2.4348 |
3.4082 |
2.2683 |
2.2656 |
| 2.7446 |
| H7 |
2.2487 |
1.1083 |
2.0764 |
3.4375 |
2.7446 |
2.7446 |
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Maximum atom distance is 3.4375Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.394 |
|
C2 |
C1 |
F4 |
113.700 |
|
C2 |
C1 |
F5 |
109.638 |
|
C2 |
C1 |
F6 |
109.638 |
|
F4 |
C1 |
F5 |
108.312 |
|
F4 |
C1 |
F6 |
108.312 |
|
F5 |
C1 |
F6 |
107.013 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.224 |
|
O3 |
C2 |
H7 |
124.381 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.