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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=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0200 |
0.3608 |
0.0000 |
|
0.3572 |
0.0544 |
0.0000 |
| C2 |
0.5020 |
-1.0934 |
0.0000 |
|
-1.1363 |
0.3953 |
0.0000 |
| O3 |
-0.2572 |
-2.0290 |
0.0000 |
|
-1.9952 |
-0.4498 |
0.0000 |
| F4 |
-1.3013 |
0.4532 |
0.0000 |
|
0.5754 |
-1.2520 |
0.0000 |
| F5 |
0.5020 |
0.9858 |
1.0847 |
|
0.9334 |
0.5938 |
1.0847 |
| F6 |
0.5020 |
0.9858 |
-1.0847 |
|
0.9334 |
0.5938 |
-1.0847 |
| H7 |
1.6012 |
-1.1957 |
0.0000 |
|
-1.3432 |
1.4798 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5320 |
2.4058 |
1.3245 |
1.3414 |
1.3414 |
2.2188 |
| C2 |
1.5320 |
|
1.2049 |
2.3757 |
2.3451 |
2.3451 |
1.1040 |
| O3 |
2.4058 |
1.2049 |
| 2.6928 |
3.2927 |
3.2927 |
2.0367 |
| F4 |
1.3245 |
2.3757 |
2.6928 |
| 2.1707 |
2.1707 |
3.3382 |
| F5 |
1.3414 |
2.3451 |
3.2927 |
2.1707 |
| 2.1693 |
2.6728 |
| F6 |
1.3414 |
2.3451 |
3.2927 |
2.1707 |
2.1693 |
| 2.6728 |
| H7 |
2.2188 |
1.1040 |
2.0367 |
3.3382 |
2.6728 |
2.6728 |
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Maximum atom distance is 3.3382Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.602 |
|
C2 |
C1 |
F4 |
112.341 |
|
C2 |
C1 |
F5 |
109.221 |
|
C2 |
C1 |
F6 |
109.221 |
|
F4 |
C1 |
F5 |
109.021 |
|
F4 |
C1 |
F6 |
109.021 |
|
F5 |
C1 |
F6 |
107.914 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.659 |
|
O3 |
C2 |
H7 |
123.740 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.