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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
MP2/SDD
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0232 |
0.3457 |
0.0000 |
|
0.3463 |
-0.0104 |
0.0000 |
C2 |
0.5269 |
-1.1283 |
0.0000 |
|
-1.0719 |
0.6337 |
0.0000 |
O3 |
-0.2573 |
-2.1090 |
0.0000 |
|
-2.1240 |
-0.0517 |
0.0000 |
F4 |
-1.3725 |
0.4761 |
0.0000 |
|
0.3408 |
-1.4122 |
0.0000 |
F5 |
0.5269 |
1.0273 |
1.1418 |
|
1.0735 |
0.4248 |
1.1418 |
F6 |
0.5269 |
1.0273 |
-1.1418 |
|
1.0735 |
0.4248 |
-1.1418 |
H7 |
1.6271 |
-1.2081 |
0.0000 |
|
-1.0447 |
1.7365 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
C1 |
|
1.5576 |
2.4707 |
1.4018 |
1.4219 |
1.4219 |
2.2331 |
C2 |
1.5576 |
|
1.2557 |
2.4863 |
2.4393 |
2.4393 |
1.1031 |
O3 |
2.4707 |
1.2557 |
| 2.8154 |
3.4286 |
3.4286 |
2.0887 |
F4 |
1.4018 |
2.4863 |
2.8154 |
| 2.2836 |
2.2836 |
3.4400 |
F5 |
1.4219 |
2.4393 |
3.4286 |
2.2836 |
| 2.2835 |
2.7406 |
F6 |
1.4219 |
2.4393 |
3.4286 |
2.2836 |
2.2835 |
| 2.7406 |
H7 |
2.2331 |
1.1031 |
2.0887 |
3.4400 |
2.7406 |
2.7406 |
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Maximum atom distance is 3.4400Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
122.490 |
|
C2 |
C1 |
F4 |
114.202 |
C2 |
C1 |
F5 |
109.821 |
|
C2 |
C1 |
F6 |
109.821 |
F4 |
C1 |
F5 |
107.943 |
|
F4 |
C1 |
F6 |
107.943 |
F5 |
C1 |
F6 |
106.831 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
113.015 |
|
O3 |
C2 |
H7 |
124.496 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.