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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2FOH (fluoromethanol)
1A' CS
1910171554
InChI=1S/CH3FO/c1-3-2/h1H3 INChIKey=XMSZANIMCDLNKA-UHFFFAOYSA-N
TPSSh/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0121 |
0.5118 |
0.0486 |
|
-0.0319 |
0.5130 |
0.0171 |
| F2 |
1.1387 |
-0.3100 |
-0.0280 |
|
-1.1257 |
-0.3553 |
0.0112 |
| O3 |
-1.1493 |
-0.2182 |
-0.1183 |
|
1.1552 |
-0.1801 |
-0.1247 |
| H4 |
0.0691 |
1.0238 |
1.0271 |
|
-0.0946 |
1.0824 |
0.9630 |
| H5 |
0.0586 |
1.2306 |
-0.7822 |
|
-0.1196 |
1.1762 |
-0.8556 |
| H6 |
-1.2544 |
-0.7897 |
0.6619 |
|
1.2948 |
-0.6973 |
0.6874 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3966 |
1.3819 |
1.1059 |
1.0996 |
1.9167 |
| F2 |
1.3966 |
| 2.2916 |
2.0090 |
2.0271 |
2.5363 |
| O3 |
1.3819 |
2.2916 |
| 2.0831 |
1.9997 |
0.9728 |
| H4 |
1.1059 |
2.0090 |
2.0831 |
| 1.8212 |
2.2746 |
| H5 |
1.0996 |
2.0271 |
1.9997 |
1.8212 |
| 2.8091 |
| H6 |
1.9167 |
2.5363 |
0.9728 |
2.2746 |
2.8091 |
|
Maximum atom distance is 2.8091Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
O3 |
111.131 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
107.712 |
|
F2 |
C1 |
H4 |
106.220 |
|
F2 |
C1 |
H5 |
108.007 |
|
O3 |
C1 |
H4 |
113.255 |
|
O3 |
C1 |
H5 |
106.834 |
|
H4 |
C1 |
H5 |
111.330 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.