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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
QCISD/3-21G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0246 |
0.5223 |
0.0511 |
|
-0.0450 |
0.5231 |
0.0193 |
F2 |
1.1673 |
-0.3171 |
-0.0308 |
|
-1.1538 |
-0.3642 |
0.0082 |
O3 |
-1.1873 |
-0.2126 |
-0.1136 |
|
1.1932 |
-0.1722 |
-0.1200 |
H4 |
0.0765 |
1.0421 |
1.0183 |
|
-0.1041 |
1.0995 |
0.9534 |
H5 |
0.0447 |
1.2403 |
-0.7715 |
|
-0.1056 |
1.1872 |
-0.8454 |
H6 |
-1.2754 |
-0.8621 |
0.6325 |
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1.3180 |
-0.7701 |
0.6630 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4201 |
1.4269 |
1.0992 |
1.0920 |
1.9861 |
F2 |
1.4201 |
| 2.3584 |
2.0341 |
2.0577 |
2.5891 |
O3 |
1.4269 |
2.3584 |
| 2.1100 |
2.0153 |
0.9931 |
H4 |
1.0992 |
2.0341 |
2.1100 |
| 1.8009 |
2.3669 |
H5 |
1.0920 |
2.0577 |
2.0153 |
1.8009 |
| 2.8519 |
H6 |
1.9861 |
2.5891 |
0.9931 |
2.3669 |
2.8519 |
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Maximum atom distance is 2.8519Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
O3 |
111.863 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O3 |
H6 |
108.993 |
|
F2 |
C1 |
H4 |
106.991 |
F2 |
C1 |
H5 |
109.294 |
|
O3 |
C1 |
H4 |
112.651 |
O3 |
C1 |
H5 |
105.503 |
|
H4 |
C1 |
H5 |
110.548 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.