|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CF3OH (trifluoromethanol)
1A' CS
1910171554
InChI=1S/CHF3O/c2-1(3,4)5/h5H INChIKey=WZCZNEGTXVXAAS-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0049 |
0.0219 |
0.0000 |
|
0.0221 |
-0.0037 |
0.0000 |
O2 |
-1.0380 |
0.8632 |
0.0000 |
|
0.4076 |
-1.2871 |
0.0000 |
F3 |
1.1158 |
0.7302 |
0.0000 |
|
1.0973 |
0.7577 |
0.0000 |
F4 |
0.0049 |
-0.7758 |
1.0703 |
|
-0.7165 |
0.2974 |
1.0703 |
F5 |
0.0049 |
-0.7758 |
-1.0703 |
|
-0.7165 |
0.2974 |
-1.0703 |
H6 |
-1.8556 |
0.3551 |
0.0000 |
|
-0.3715 |
-1.8523 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3400 |
1.3175 |
1.3349 |
1.3349 |
1.8901 |
O2 |
1.3400 |
| 2.1579 |
2.2180 |
2.2180 |
0.9626 |
F3 |
1.3175 |
2.1579 |
| 2.1558 |
2.1558 |
2.9950 |
F4 |
1.3349 |
2.2180 |
2.1558 |
| 2.1407 |
2.4261 |
F5 |
1.3349 |
2.2180 |
2.1558 |
2.1407 |
| 2.4261 |
H6 |
1.8901 |
0.9626 |
2.9950 |
2.4261 |
2.4261 |
|
Maximum atom distance is 2.9950Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
108.583 |
|
O2 |
C1 |
F4 |
112.036 |
O2 |
C1 |
F5 |
112.036 |
|
F3 |
C1 |
F4 |
108.739 |
F3 |
C1 |
F5 |
108.739 |
|
F4 |
C1 |
F5 |
106.610 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
109.242 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.