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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 CH2FCH2OH (2-fluoroethanol)
1A C1
1910171554
InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2 INChIKey=
M06-2X/6-311G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.6862 |
0.5845 |
0.2786 |
|
0.6984 |
0.5594 |
0.2989 |
C2 |
-0.7157 |
0.5669 |
-0.2793 |
|
-0.6887 |
0.5924 |
-0.2938 |
O3 |
1.4216 |
-0.5238 |
-0.1871 |
|
1.4072 |
-0.5711 |
-0.1546 |
F4 |
-1.3266 |
-0.6051 |
0.1609 |
|
-1.3500 |
-0.5602 |
0.1244 |
H5 |
1.2068 |
1.4841 |
-0.0550 |
|
1.2576 |
1.4423 |
-0.0165 |
H6 |
0.6363 |
0.6010 |
1.3747 |
|
0.6217 |
0.5722 |
1.3936 |
H7 |
-1.3106 |
1.4134 |
0.0699 |
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-1.2631 |
1.4570 |
0.0453 |
H8 |
-0.6973 |
0.5357 |
-1.3703 |
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-0.6441 |
0.5659 |
-1.3841 |
H9 |
0.9084 |
-1.3068 |
0.0336 |
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0.8623 |
-1.3372 |
0.0487 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5088 |
1.4093 |
2.3410 |
1.0916 |
1.0974 |
2.1720 |
2.1529 |
1.9200 |
C2 |
1.5088 |
| 2.4012 |
1.3931 |
2.1418 |
2.1365 |
1.0920 |
1.0916 |
2.4992 |
O3 |
1.4093 |
2.4012 |
| 2.7713 |
2.0237 |
2.0787 |
3.3591 |
2.6480 |
0.9618 |
F4 |
2.3410 |
1.3931 |
2.7713 |
| 3.2908 |
2.6040 |
2.0207 |
2.0104 |
2.3460 |
H5 |
1.0916 |
2.1418 |
2.0237 |
3.2908 |
| 1.7747 |
2.5215 |
2.5010 |
2.8082 |
H6 |
1.0974 |
2.1365 |
2.0787 |
2.6040 |
1.7747 |
| 2.4806 |
3.0525 |
2.3478 |
H7 |
2.1720 |
1.0920 |
3.3591 |
2.0207 |
2.5215 |
2.4806 |
| 1.7946 |
3.5107 |
H8 |
2.1529 |
1.0916 |
2.6480 |
2.0104 |
2.5010 |
3.0525 |
1.7946 |
| 2.8185 |
H9 |
1.9200 |
2.4992 |
0.9618 |
2.3460 |
2.8082 |
2.3478 |
3.5107 |
2.8185 |
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Maximum atom distance is 3.5107Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
107.483 |
|
C2 |
C1 |
O3 |
110.700 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
112.265 |
|
C1 |
C2 |
H8 |
110.746 |
C1 |
O3 |
H9 |
106.619 |
|
C2 |
C1 |
H5 |
109.863 |
C2 |
C1 |
H6 |
109.103 |
|
O3 |
C1 |
H5 |
107.351 |
O3 |
C1 |
H6 |
111.440 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.