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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=FULL/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0037 |
0.0225 |
0.0000 |
|
0.0226 |
-0.0032 |
0.0000 |
O2 |
-1.0394 |
0.8704 |
0.0000 |
|
0.5190 |
-1.2524 |
0.0000 |
F3 |
1.1184 |
0.7331 |
0.0000 |
|
1.0345 |
0.8474 |
0.0000 |
F4 |
0.0037 |
-0.7797 |
1.0758 |
|
-0.7427 |
0.2371 |
1.0758 |
F5 |
0.0037 |
-0.7797 |
-1.0758 |
|
-0.7427 |
0.2371 |
-1.0758 |
H6 |
-1.8397 |
0.3379 |
0.0000 |
|
-0.2289 |
-1.8564 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3443 |
1.3219 |
1.3420 |
1.3420 |
1.8702 |
O2 |
1.3443 |
| 2.1622 |
2.2290 |
2.2290 |
0.9613 |
F3 |
1.3219 |
2.1622 |
| 2.1653 |
2.1653 |
2.9844 |
F4 |
1.3420 |
2.2290 |
2.1653 |
| 2.1517 |
2.4093 |
F5 |
1.3420 |
2.2290 |
2.1653 |
2.1517 |
| 2.4093 |
H6 |
1.8702 |
0.9613 |
2.9844 |
2.4093 |
2.4093 |
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Maximum atom distance is 2.9844Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
108.374 |
|
O2 |
C1 |
F4 |
112.151 |
O2 |
C1 |
F5 |
112.151 |
|
F3 |
C1 |
F4 |
108.742 |
F3 |
C1 |
F5 |
108.742 |
|
F4 |
C1 |
F5 |
106.584 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
107.251 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.