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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=
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6890 |
0.5890 |
0.2765 |
|
0.7014 |
0.5640 |
0.2965 |
| C2 |
-0.7182 |
0.5746 |
-0.2758 |
|
-0.6912 |
0.5999 |
-0.2905 |
| O3 |
1.4233 |
-0.5309 |
-0.1869 |
|
1.4087 |
-0.5782 |
-0.1544 |
| F4 |
-1.3265 |
-0.6118 |
0.1593 |
|
-1.3500 |
-0.5669 |
0.1232 |
| H5 |
1.2184 |
1.4822 |
-0.0646 |
|
1.2692 |
1.4401 |
-0.0267 |
| H6 |
0.6453 |
0.6158 |
1.3746 |
|
0.6314 |
0.5876 |
1.3933 |
| H7 |
-1.3132 |
1.4195 |
0.0833 |
|
-1.2659 |
1.4630 |
0.0582 |
| H8 |
-0.7087 |
0.5620 |
-1.3686 |
|
-0.6549 |
0.5917 |
-1.3828 |
| H9 |
0.8852 |
-1.3079 |
0.0330 |
|
0.8392 |
-1.3374 |
0.0481 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5117 |
1.4171 |
2.3489 |
1.0929 |
1.0993 |
2.1761 |
2.1588 |
1.9225 |
| C2 |
1.5117 |
| 2.4116 |
1.4024 |
2.1491 |
2.1411 |
1.0940 |
1.0929 |
2.4920 |
| O3 |
1.4171 |
2.4116 |
| 2.7727 |
2.0272 |
2.0877 |
3.3713 |
2.6714 |
0.9704 |
| F4 |
2.3489 |
1.4024 |
2.7727 |
| 3.3032 |
2.6214 |
2.0327 |
2.0233 |
2.3221 |
| H5 |
1.0929 |
2.1491 |
2.0272 |
3.3032 |
| 1.7749 |
2.5366 |
2.5022 |
2.8116 |
| H6 |
1.0993 |
2.1411 |
2.0877 |
2.6214 |
1.7749 |
| 2.4797 |
3.0596 |
2.3576 |
| H7 |
2.1761 |
1.0940 |
3.3713 |
2.0327 |
2.5366 |
2.4797 |
| 1.7913 |
3.5034 |
| H8 |
2.1588 |
1.0929 |
2.6714 |
2.0233 |
2.5022 |
3.0596 |
1.7913 |
| 2.8287 |
| H9 |
1.9225 |
2.4920 |
0.9704 |
2.3221 |
2.8116 |
2.3576 |
3.5034 |
2.8287 |
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Maximum atom distance is 3.5034Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.364 |
|
C2 |
C1 |
O3 |
110.817 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.270 |
|
C1 |
C2 |
H8 |
110.939 |
|
C1 |
O3 |
H9 |
105.742 |
|
C2 |
C1 |
H5 |
110.160 |
|
C2 |
C1 |
H6 |
109.161 |
|
O3 |
C1 |
H5 |
107.025 |
|
O3 |
C1 |
H6 |
111.503 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.