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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
QCISD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0200 |
0.3619 |
0.0000 |
|
0.3621 |
-0.0153 |
0.0000 |
| C2 |
0.5016 |
-1.0985 |
0.0000 |
|
-1.0445 |
0.6060 |
0.0000 |
| O3 |
-0.2572 |
-2.0284 |
0.0000 |
|
-2.0438 |
-0.0588 |
0.0000 |
| F4 |
-1.3004 |
0.4559 |
0.0000 |
|
0.3274 |
-1.3386 |
0.0000 |
| F5 |
0.5016 |
0.9859 |
1.0831 |
|
1.0300 |
0.4034 |
1.0831 |
| F6 |
0.5016 |
0.9859 |
-1.0831 |
|
1.0300 |
0.4034 |
-1.0831 |
| H7 |
1.6031 |
-1.2036 |
0.0000 |
|
-1.0421 |
1.7125 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5377 |
2.4063 |
1.3237 |
1.3396 |
1.3396 |
2.2264 |
| C2 |
1.5377 |
|
1.2002 |
2.3798 |
2.3490 |
2.3490 |
1.1065 |
| O3 |
2.4063 |
1.2002 |
| 2.6945 |
3.2917 |
3.2917 |
2.0349 |
| F4 |
1.3237 |
2.3798 |
2.6945 |
| 2.1682 |
2.1682 |
3.3443 |
| F5 |
1.3396 |
2.3490 |
3.2917 |
2.1682 |
| 2.1663 |
2.6797 |
| F6 |
1.3396 |
2.3490 |
3.2917 |
2.1682 |
2.1663 |
| 2.6797 |
| H7 |
2.2264 |
1.1065 |
2.0349 |
3.3443 |
2.6797 |
2.6797 |
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Maximum atom distance is 3.3443Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.537 |
|
C2 |
C1 |
F4 |
112.326 |
|
C2 |
C1 |
F5 |
109.257 |
|
C2 |
C1 |
F6 |
109.257 |
|
F4 |
C1 |
F5 |
108.996 |
|
F4 |
C1 |
F6 |
108.996 |
|
F5 |
C1 |
F6 |
107.909 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.705 |
|
O3 |
C2 |
H7 |
123.758 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.