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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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0166 |
0.3615 |
0.0000 |
|
0.3585 |
0.0492 |
0.0000 |
| C2 |
0.5063 |
-1.1050 |
0.0000 |
|
-1.1462 |
0.4044 |
0.0000 |
| O3 |
-0.2480 |
-2.0504 |
0.0000 |
|
-2.0197 |
-0.4321 |
0.0000 |
| F4 |
-1.3220 |
0.4566 |
0.0000 |
|
0.5741 |
-1.2753 |
0.0000 |
| F5 |
0.5063 |
0.9967 |
1.0988 |
|
0.9469 |
0.5942 |
1.0988 |
| F6 |
0.5063 |
0.9967 |
-1.0988 |
|
0.9469 |
0.5942 |
-1.0988 |
| H7 |
1.6311 |
-1.1851 |
0.0000 |
|
-1.3276 |
1.5174 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5461 |
2.4264 |
1.3420 |
1.3604 |
1.3604 |
2.2357 |
| C2 |
1.5461 |
|
1.2094 |
2.4044 |
2.3716 |
2.3716 |
1.1277 |
| O3 |
2.4264 |
1.2094 |
| 2.7274 |
3.3258 |
3.3258 |
2.0687 |
| F4 |
1.3420 |
2.4044 |
2.7274 |
| 2.2003 |
2.2003 |
3.3787 |
| F5 |
1.3604 |
2.3716 |
3.3258 |
2.2003 |
| 2.1976 |
2.6894 |
| F6 |
1.3604 |
2.3716 |
3.3258 |
2.2003 |
2.1976 |
| 2.6894 |
| H7 |
2.2357 |
1.1277 |
2.0687 |
3.3787 |
2.6894 |
2.6894 |
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Maximum atom distance is 3.3787Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.954 |
|
C2 |
C1 |
F4 |
112.530 |
|
C2 |
C1 |
F5 |
109.202 |
|
C2 |
C1 |
F6 |
109.202 |
|
F4 |
C1 |
F5 |
109.022 |
|
F4 |
C1 |
F6 |
109.022 |
|
F5 |
C1 |
F6 |
107.749 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.538 |
|
O3 |
C2 |
H7 |
124.508 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.