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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
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0009 |
0.0256 |
0.0000 |
|
0.0241 |
0.0088 |
0.0000 |
O2 |
-1.0368 |
0.8754 |
0.0000 |
|
1.1537 |
-0.7145 |
0.0000 |
F3 |
1.1260 |
0.7287 |
0.0000 |
|
0.3439 |
1.2964 |
0.0000 |
F4 |
0.0009 |
-0.7827 |
1.0786 |
|
-0.7445 |
-0.2417 |
1.0786 |
F5 |
0.0009 |
-0.7827 |
-1.0786 |
|
-0.7445 |
-0.2417 |
-1.0786 |
H6 |
-1.8609 |
0.3739 |
0.0000 |
|
0.9322 |
-1.6534 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3413 |
1.3267 |
1.3479 |
1.3479 |
1.8941 |
O2 |
1.3413 |
| 2.1678 |
2.2338 |
2.2338 |
0.9647 |
F3 |
1.3267 |
2.1678 |
| 2.1711 |
2.1711 |
3.0079 |
F4 |
1.3479 |
2.2338 |
2.1711 |
| 2.1573 |
2.4429 |
F5 |
1.3479 |
2.2338 |
2.1711 |
2.1573 |
| 2.4429 |
H6 |
1.8941 |
0.9647 |
3.0079 |
2.4429 |
2.4429 |
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Maximum atom distance is 3.0079Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
108.682 |
|
O2 |
C1 |
F4 |
112.331 |
O2 |
C1 |
F5 |
112.331 |
|
F3 |
C1 |
F4 |
108.531 |
F3 |
C1 |
F5 |
108.531 |
|
F4 |
C1 |
F5 |
106.304 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
109.360 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.