|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CF3CHO (trifluoroacetaldehyde)
1A' CS
1910171554
InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H INChIKey=JVTSHOJDBRTPHD-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0159 |
0.3615 |
0.0000 |
|
0.3614 |
-0.0175 |
0.0000 |
| C2 |
0.5057 |
-1.1069 |
0.0000 |
|
-1.0555 |
0.6058 |
0.0000 |
| O3 |
-0.2465 |
-2.0469 |
0.0000 |
|
-2.0609 |
-0.0565 |
0.0000 |
| F4 |
-1.3202 |
0.4584 |
0.0000 |
|
0.3345 |
-1.3569 |
0.0000 |
| F5 |
0.5057 |
0.9951 |
1.0982 |
|
1.0376 |
0.4117 |
1.0982 |
| F6 |
0.5057 |
0.9951 |
-1.0982 |
|
1.0376 |
0.4117 |
-1.0982 |
| H7 |
1.6206 |
-1.1903 |
0.0000 |
|
-1.0356 |
1.7236 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5480 |
2.4226 |
1.3396 |
1.3592 |
1.3592 |
2.2323 |
| C2 |
1.5480 |
|
1.2039 |
2.4051 |
2.3716 |
2.3716 |
1.1180 |
| O3 |
2.4226 |
1.2039 |
| 2.7256 |
3.3205 |
3.3205 |
2.0543 |
| F4 |
1.3396 |
2.4051 |
2.7256 |
| 2.1974 |
2.1974 |
3.3715 |
| F5 |
1.3592 |
2.3716 |
3.3205 |
2.1974 |
| 2.1965 |
2.6879 |
| F6 |
1.3592 |
2.3716 |
3.3205 |
2.1974 |
2.1965 |
| 2.6879 |
| H7 |
2.2323 |
1.1180 |
2.0543 |
3.3715 |
2.6879 |
2.6879 |
|
Maximum atom distance is 3.3715Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.882 |
|
C2 |
C1 |
F4 |
112.593 |
|
C2 |
C1 |
F5 |
109.157 |
|
C2 |
C1 |
F6 |
109.157 |
|
F4 |
C1 |
F5 |
109.010 |
|
F4 |
C1 |
F6 |
109.010 |
|
F5 |
C1 |
F6 |
107.799 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.723 |
|
O3 |
C2 |
H7 |
124.395 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.