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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
MP2/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0161 |
0.5090 |
0.0483 |
|
-0.0016 |
0.5113 |
0.0145 |
| F2 |
1.1294 |
-0.3087 |
-0.0287 |
|
1.1392 |
-0.2701 |
-0.0304 |
| O3 |
-1.1454 |
-0.2147 |
-0.1159 |
|
-1.1386 |
-0.2619 |
-0.0792 |
| H4 |
0.0685 |
1.0096 |
1.0207 |
|
0.0494 |
1.0768 |
0.9507 |
| H5 |
0.0637 |
1.2235 |
-0.7720 |
|
0.0061 |
1.1712 |
-0.8517 |
| H6 |
-1.2308 |
-0.7915 |
0.6470 |
|
-1.1900 |
-0.7895 |
0.7215 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3835 |
1.3783 |
1.0949 |
1.0889 |
1.8985 |
| F2 |
1.3835 |
| 2.2784 |
1.9911 |
2.0090 |
2.5020 |
| O3 |
1.3783 |
2.2784 |
| 2.0650 |
1.9902 |
0.9602 |
| H4 |
1.0949 |
1.9911 |
2.0650 |
| 1.8054 |
2.2521 |
| H5 |
1.0889 |
2.0090 |
1.9902 |
1.8054 |
| 2.7838 |
| H6 |
1.8985 |
2.5020 |
0.9602 |
2.2521 |
2.7838 |
|
Maximum atom distance is 2.7838Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
O3 |
111.172 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
107.198 |
|
F2 |
C1 |
H4 |
106.323 |
|
F2 |
C1 |
H5 |
108.100 |
|
O3 |
C1 |
H4 |
112.723 |
|
O3 |
C1 |
H5 |
106.959 |
|
H4 |
C1 |
H5 |
111.524 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.