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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0182 |
0.3578 |
0.0000 |
|
0.3548 |
0.0497 |
0.0000 |
| C2 |
0.4929 |
-1.0932 |
0.0000 |
|
-1.1324 |
0.3946 |
0.0000 |
| O3 |
-0.2505 |
-1.9984 |
0.0000 |
|
-1.9686 |
-0.4258 |
0.0000 |
| F4 |
-1.2794 |
0.4561 |
0.0000 |
|
0.5672 |
-1.2341 |
0.0000 |
| F5 |
0.4929 |
0.9720 |
1.0641 |
|
0.9247 |
0.5768 |
1.0641 |
| F6 |
0.4929 |
0.9720 |
-1.0641 |
|
0.9247 |
0.5768 |
-1.0641 |
| H7 |
1.5789 |
-1.2008 |
0.0000 |
|
-1.3354 |
1.4669 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5266 |
2.3715 |
1.3013 |
1.3172 |
1.3172 |
2.2057 |
| C2 |
1.5266 |
|
1.1714 |
2.3540 |
2.3232 |
2.3232 |
1.0913 |
| O3 |
2.3715 |
1.1714 |
| 2.6615 |
3.2417 |
3.2417 |
1.9958 |
| F4 |
1.3013 |
2.3540 |
2.6615 |
| 2.1306 |
2.1306 |
3.3038 |
| F5 |
1.3172 |
2.3232 |
3.2417 |
2.1306 |
| 2.1283 |
2.6519 |
| F6 |
1.3172 |
2.3232 |
3.2417 |
2.1306 |
2.1283 |
| 2.6519 |
| H7 |
2.2057 |
1.0913 |
1.9958 |
3.3038 |
2.6519 |
2.6519 |
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Maximum atom distance is 3.3038Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.489 |
|
C2 |
C1 |
F4 |
112.453 |
|
C2 |
C1 |
F5 |
109.335 |
|
C2 |
C1 |
F6 |
109.335 |
|
F4 |
C1 |
F5 |
108.913 |
|
F4 |
C1 |
F6 |
108.913 |
|
F5 |
C1 |
F6 |
107.779 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.778 |
|
O3 |
C2 |
H7 |
123.733 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.