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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
B97D3/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0016 |
0.0239 |
0.0000 |
|
0.0227 |
0.0078 |
0.0000 |
O2 |
-1.0453 |
0.8850 |
0.0000 |
|
1.1293 |
-0.7750 |
0.0000 |
F3 |
1.1321 |
0.7358 |
0.0000 |
|
0.4113 |
1.2861 |
0.0000 |
F4 |
0.0016 |
-0.7897 |
1.0886 |
|
-0.7622 |
-0.2067 |
1.0886 |
F5 |
0.0016 |
-0.7897 |
-1.0886 |
|
-0.7622 |
-0.2067 |
-1.0886 |
H6 |
-1.8649 |
0.3696 |
0.0000 |
|
0.8482 |
-1.7014 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3555 |
1.3360 |
1.3591 |
1.3591 |
1.8982 |
O2 |
1.3555 |
| 2.1826 |
2.2552 |
2.2552 |
0.9681 |
F3 |
1.3360 |
2.1826 |
| 2.1887 |
2.1887 |
3.0193 |
F4 |
1.3591 |
2.2552 |
2.1887 |
| 2.1772 |
2.4521 |
F5 |
1.3591 |
2.2552 |
2.1887 |
2.1772 |
| 2.4521 |
H6 |
1.8982 |
0.9681 |
3.0193 |
2.4521 |
2.4521 |
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Maximum atom distance is 3.0193Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
107.824 |
|
O2 |
C1 |
F4 |
112.280 |
O2 |
C1 |
F5 |
112.280 |
|
F3 |
C1 |
F4 |
108.684 |
F3 |
C1 |
F5 |
108.684 |
|
F4 |
C1 |
F5 |
106.993 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
109.665 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.