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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 CF3OH (trifluoromethanol)
1A' CS
1910171554
InChI=1S/CHF3O/c2-1(3,4)5/h5H INChIKey=WZCZNEGTXVXAAS-UHFFFAOYSA-N
MP2/SDD
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0077 |
0.0371 |
0.0000 |
|
0.0339 |
0.0000 |
-0.0169 |
O2 |
-1.0646 |
0.9220 |
0.0000 |
|
0.6221 |
0.0000 |
-1.2635 |
F3 |
1.1834 |
0.7556 |
0.0000 |
|
1.0308 |
0.0000 |
0.9533 |
F4 |
-0.0077 |
-0.8269 |
1.1349 |
|
-0.8019 |
1.1349 |
0.2021 |
F5 |
-0.0077 |
-0.8269 |
-1.1349 |
|
-0.8019 |
-1.1349 |
0.2021 |
H6 |
-1.9485 |
0.4864 |
0.0000 |
|
-0.0233 |
0.0000 |
-2.0082 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3784 |
1.3910 |
1.4263 |
1.4263 |
1.9921 |
O2 |
1.3784 |
| 2.2541 |
2.3374 |
2.3374 |
0.9855 |
F3 |
1.3910 |
2.2541 |
| 2.2827 |
2.2827 |
3.1434 |
F4 |
1.4263 |
2.3374 |
2.2827 |
| 2.2698 |
2.6038 |
F5 |
1.4263 |
2.3374 |
2.2827 |
2.2698 |
| 2.6038 |
H6 |
1.9921 |
0.9855 |
3.1434 |
2.6038 |
2.6038 |
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Maximum atom distance is 3.1434Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
108.960 |
|
O2 |
C1 |
F4 |
112.885 |
O2 |
C1 |
F5 |
112.885 |
|
F3 |
C1 |
F4 |
108.233 |
F3 |
C1 |
F5 |
108.233 |
|
F4 |
C1 |
F5 |
105.436 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
113.828 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.