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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
CCSD=FULL/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0046 |
0.0219 |
0.0000 |
|
0.0222 |
-0.0027 |
0.0000 |
O2 |
-1.0441 |
0.8721 |
0.0000 |
|
0.4911 |
-1.2686 |
0.0000 |
F3 |
1.1231 |
0.7371 |
0.0000 |
|
1.0583 |
0.8274 |
0.0000 |
F4 |
0.0046 |
-0.7828 |
1.0789 |
|
-0.7400 |
0.2554 |
1.0789 |
F5 |
0.0046 |
-0.7828 |
-1.0789 |
|
-0.7400 |
0.2554 |
-1.0789 |
H6 |
-1.8647 |
0.3491 |
0.0000 |
|
-0.2674 |
-1.8782 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3500 |
1.3276 |
1.3459 |
1.3459 |
1.8977 |
O2 |
1.3500 |
| 2.1714 |
2.2366 |
2.2366 |
0.9731 |
F3 |
1.3276 |
2.1714 |
| 2.1737 |
2.1737 |
3.0129 |
F4 |
1.3459 |
2.2366 |
2.1737 |
| 2.1577 |
2.4371 |
F5 |
1.3459 |
2.2366 |
2.1737 |
2.1577 |
| 2.4371 |
H6 |
1.8977 |
0.9731 |
3.0129 |
2.4371 |
2.4371 |
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Maximum atom distance is 3.0129Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
108.373 |
|
O2 |
C1 |
F4 |
112.118 |
O2 |
C1 |
F5 |
112.118 |
|
F3 |
C1 |
F4 |
108.788 |
F3 |
C1 |
F5 |
108.788 |
|
F4 |
C1 |
F5 |
106.563 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
108.458 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.