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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
B1B95/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0029 |
0.0221 |
0.0000 |
|
0.0220 |
-0.0030 |
0.0000 |
O2 |
-1.0456 |
0.8820 |
0.0000 |
|
0.5766 |
-1.2404 |
0.0000 |
F3 |
1.1339 |
0.7453 |
0.0000 |
|
1.0168 |
0.8985 |
0.0000 |
F4 |
0.0029 |
-0.7945 |
1.0916 |
|
-0.7659 |
0.2113 |
1.0916 |
F5 |
0.0029 |
-0.7945 |
-1.0916 |
|
-0.7659 |
0.2113 |
-1.0916 |
H6 |
-1.9093 |
0.4049 |
0.0000 |
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-0.1105 |
-1.9486 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
F4 |
F5 |
H6 |
C1 |
|
1.3560 |
1.3426 |
1.3632 |
1.3632 |
1.9501 |
O2 |
1.3560 |
| 2.1838 |
2.2586 |
2.2586 |
0.9867 |
F3 |
1.3426 |
2.1838 |
| 2.2005 |
2.2005 |
3.0622 |
F4 |
1.3632 |
2.2586 |
2.2005 |
| 2.1833 |
2.5073 |
F5 |
1.3632 |
2.2586 |
2.2005 |
2.1833 |
| 2.5073 |
H6 |
1.9501 |
0.9867 |
3.0622 |
2.5073 |
2.5073 |
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Maximum atom distance is 3.0622Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
108.045 |
|
O2 |
C1 |
F4 |
112.325 |
O2 |
C1 |
F5 |
112.325 |
|
F3 |
C1 |
F4 |
108.825 |
F3 |
C1 |
F5 |
108.825 |
|
F4 |
C1 |
F5 |
106.406 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
111.726 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.