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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
HF/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0048 |
0.0224 |
0.0000 |
|
0.0168 |
0.0156 |
0.0000 |
O2 |
-1.0430 |
0.8636 |
0.0000 |
|
1.2752 |
-0.4555 |
0.0000 |
F3 |
1.1263 |
0.7321 |
0.0000 |
|
0.0541 |
1.3422 |
0.0000 |
F4 |
0.0048 |
-0.7813 |
1.0779 |
|
-0.6742 |
-0.3950 |
1.0779 |
F5 |
0.0048 |
-0.7813 |
-1.0779 |
|
-0.6742 |
-0.3950 |
-1.0779 |
H6 |
-1.9078 |
0.4321 |
0.0000 |
|
1.3460 |
-1.4195 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3437 |
1.3272 |
1.3446 |
1.3446 |
1.9560 |
O2 |
1.3437 |
| 2.1733 |
2.2283 |
2.2283 |
0.9665 |
F3 |
1.3272 |
2.1733 |
| 2.1703 |
2.1703 |
3.0489 |
F4 |
1.3446 |
2.2283 |
2.1703 |
| 2.1558 |
2.5085 |
F5 |
1.3446 |
2.2283 |
2.1703 |
2.1558 |
| 2.5085 |
H6 |
1.9560 |
0.9665 |
3.0489 |
2.5085 |
2.5085 |
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Maximum atom distance is 3.0489Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
108.918 |
|
O2 |
C1 |
F4 |
111.976 |
O2 |
C1 |
F5 |
111.976 |
|
F3 |
C1 |
F4 |
108.641 |
F3 |
C1 |
F5 |
108.641 |
|
F4 |
C1 |
F5 |
106.577 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
114.727 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.