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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
mPW1PW91/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0044 |
0.0223 |
0.0000 |
|
0.0227 |
0.0010 |
0.0000 |
O2 |
-1.0404 |
0.8696 |
0.0000 |
|
0.7048 |
-1.1584 |
0.0000 |
F3 |
1.1195 |
0.7343 |
0.0000 |
|
0.8930 |
0.9975 |
0.0000 |
F4 |
0.0044 |
-0.7806 |
1.0763 |
|
-0.7712 |
0.1207 |
1.0763 |
F5 |
0.0044 |
-0.7806 |
-1.0763 |
|
-0.7712 |
0.1207 |
-1.0763 |
H6 |
-1.8573 |
0.3519 |
0.0000 |
|
0.0710 |
-1.8891 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3451 |
1.3231 |
1.3428 |
1.3428 |
1.8907 |
O2 |
1.3451 |
| 2.1642 |
2.2300 |
2.2300 |
0.9672 |
F3 |
1.3231 |
2.1642 |
| 2.1672 |
2.1672 |
3.0013 |
F4 |
1.3428 |
2.2300 |
2.1672 |
| 2.1525 |
2.4304 |
F5 |
1.3428 |
2.2300 |
2.1672 |
2.1525 |
| 2.4304 |
H6 |
1.8907 |
0.9672 |
3.0013 |
2.4304 |
2.4304 |
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Maximum atom distance is 3.0013Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
108.402 |
|
O2 |
C1 |
F4 |
112.127 |
O2 |
C1 |
F5 |
112.127 |
|
F3 |
C1 |
F4 |
108.770 |
F3 |
C1 |
F5 |
108.770 |
|
F4 |
C1 |
F5 |
106.551 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
108.594 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.