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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 CH2FOH (fluoromethanol)
1A' CS
1910171554
InChI=1S/CH3FO/c1-3-2/h1H3 INChIKey=XMSZANIMCDLNKA-UHFFFAOYSA-N
CCSD/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0179 |
0.5127 |
0.0485 |
|
-0.0378 |
0.5137 |
0.0177 |
| F2 |
1.1261 |
-0.3118 |
-0.0285 |
|
-1.1129 |
-0.3569 |
0.0111 |
| O3 |
-1.1433 |
-0.2133 |
-0.1161 |
|
1.1489 |
-0.1749 |
-0.1239 |
| H4 |
0.0719 |
1.0070 |
1.0214 |
|
-0.0962 |
1.0640 |
0.9597 |
| H5 |
0.0731 |
1.2276 |
-0.7688 |
|
-0.1348 |
1.1744 |
-0.8403 |
| H6 |
-1.2412 |
-0.7988 |
0.6409 |
|
1.2825 |
-0.7087 |
0.6653 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3834 |
1.3793 |
1.0925 |
1.0873 |
1.9122 |
| F2 |
1.3834 |
| 2.2732 |
1.9881 |
2.0066 |
2.5079 |
| O3 |
1.3793 |
2.2732 |
| 2.0639 |
1.9955 |
0.9620 |
| H4 |
1.0925 |
1.9881 |
2.0639 |
| 1.8037 |
2.2649 |
| H5 |
1.0873 |
2.0066 |
1.9955 |
1.8037 |
| 2.7966 |
| H6 |
1.9122 |
2.5079 |
0.9620 |
2.2649 |
2.7966 |
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Maximum atom distance is 2.7966Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
O3 |
110.732 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
108.191 |
|
F2 |
C1 |
H4 |
106.235 |
|
F2 |
C1 |
H5 |
108.020 |
|
O3 |
C1 |
H4 |
112.705 |
|
O3 |
C1 |
H5 |
107.405 |
|
H4 |
C1 |
H5 |
111.682 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.