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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/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0233 |
0.3588 |
0.0000 |
|
0.3541 |
0.0622 |
0.0000 |
| C2 |
0.5058 |
-1.0936 |
0.0000 |
|
-1.1420 |
0.3840 |
0.0000 |
| O3 |
-0.2645 |
-2.0270 |
0.0000 |
|
-1.9862 |
-0.4831 |
0.0000 |
| F4 |
-1.3070 |
0.4475 |
0.0000 |
|
0.5868 |
-1.2507 |
0.0000 |
| F5 |
0.5058 |
0.9886 |
1.0903 |
|
0.9278 |
0.6102 |
1.0903 |
| F6 |
0.5058 |
0.9886 |
-1.0903 |
|
0.9278 |
0.6102 |
-1.0903 |
| H7 |
1.6004 |
-1.1976 |
0.0000 |
|
-1.3644 |
1.4608 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5303 |
2.4030 |
1.3333 |
1.3484 |
1.3484 |
2.2157 |
| C2 |
1.5303 |
|
1.2102 |
2.3792 |
2.3504 |
2.3504 |
1.0996 |
| O3 |
2.4030 |
1.2102 |
| 2.6851 |
3.2979 |
3.2979 |
2.0410 |
| F4 |
1.3333 |
2.3792 |
2.6851 |
| 2.1835 |
2.1835 |
3.3406 |
| F5 |
1.3484 |
2.3504 |
3.2979 |
2.1835 |
| 2.1807 |
2.6771 |
| F6 |
1.3484 |
2.3504 |
3.2979 |
2.1835 |
2.1807 |
| 2.6771 |
| H7 |
2.2157 |
1.0996 |
2.0410 |
3.3406 |
2.6771 |
2.6771 |
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Maximum atom distance is 3.3406Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.095 |
|
C2 |
C1 |
F4 |
112.190 |
|
C2 |
C1 |
F5 |
109.299 |
|
C2 |
C1 |
F6 |
109.299 |
|
F4 |
C1 |
F5 |
109.020 |
|
F4 |
C1 |
F6 |
109.020 |
|
F5 |
C1 |
F6 |
107.916 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.807 |
|
O3 |
C2 |
H7 |
124.097 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.