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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
SVWN/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0038 |
0.0232 |
0.0000 |
|
0.0234 |
-0.0029 |
0.0000 |
O2 |
-1.0356 |
0.8706 |
0.0000 |
|
0.5445 |
-1.2386 |
0.0000 |
F3 |
1.1174 |
0.7336 |
0.0000 |
|
1.0181 |
0.8662 |
0.0000 |
F4 |
0.0038 |
-0.7807 |
1.0745 |
|
-0.7482 |
0.2231 |
1.0745 |
F5 |
0.0038 |
-0.7807 |
-1.0745 |
|
-0.7482 |
0.2231 |
-1.0745 |
H6 |
-1.8624 |
0.3459 |
0.0000 |
|
-0.1915 |
-1.8845 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3410 |
1.3209 |
1.3420 |
1.3420 |
1.8938 |
O2 |
1.3410 |
| 2.1574 |
2.2275 |
2.2275 |
0.9792 |
F3 |
1.3209 |
2.1574 |
| 2.1652 |
2.1652 |
3.0049 |
F4 |
1.3420 |
2.2275 |
2.1652 |
| 2.1491 |
2.4303 |
F5 |
1.3420 |
2.2275 |
2.1652 |
2.1491 |
| 2.4303 |
H6 |
1.8938 |
0.9792 |
3.0049 |
2.4303 |
2.4303 |
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Maximum atom distance is 3.0049Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
108.278 |
|
O2 |
C1 |
F4 |
112.244 |
O2 |
C1 |
F5 |
112.244 |
|
F3 |
C1 |
F4 |
108.794 |
F3 |
C1 |
F5 |
108.794 |
|
F4 |
C1 |
F5 |
106.393 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
108.406 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.