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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 CH2(OH)2 (methanediol)
1A C2
1910171554
InChI=1S/CH4O2/c2-1-3/h2-3H,1H2 INChIKey=CKFGINPQOCXMAZ-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5302 |
|
0.0000 |
0.5302 |
0.0000 |
| O2 |
0.0000 |
1.1708 |
-0.2471 |
|
1.1700 |
-0.2471 |
0.0451 |
| O3 |
0.0000 |
-1.1708 |
-0.2471 |
|
-1.1700 |
-0.2471 |
-0.0451 |
| H4 |
-0.8967 |
-0.0809 |
1.1698 |
|
-0.0464 |
1.1698 |
-0.8991 |
| H5 |
0.8967 |
0.0809 |
1.1698 |
|
0.0464 |
1.1698 |
0.8991 |
| H6 |
-0.8048 |
1.1248 |
-0.7840 |
|
1.1549 |
-0.7840 |
-0.7609 |
| H7 |
0.8048 |
-1.1248 |
-0.7840 |
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-1.1549 |
-0.7840 |
0.7609 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4054 |
1.4054 |
1.1044 |
1.1044 |
1.9079 |
1.9079 |
| O2 |
1.4054 |
| 2.3417 |
2.0925 |
1.9999 |
0.9686 |
2.4912 |
| O3 |
1.4054 |
2.3417 |
| 1.9999 |
2.0925 |
2.4912 |
0.9686 |
| H4 |
1.1044 |
2.0925 |
1.9999 |
| 1.8007 |
2.2977 |
2.7932 |
| H5 |
1.1044 |
1.9999 |
2.0925 |
1.8007 |
| 2.7932 |
2.2977 |
| H6 |
1.9079 |
0.9686 |
2.4912 |
2.2977 |
2.7932 |
| 2.7661 |
| H7 |
1.9079 |
2.4912 |
0.9686 |
2.7932 |
2.2977 |
2.7661 |
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Maximum atom distance is 2.7932Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
112.841 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H6 |
105.483 |
|
C1 |
O3 |
H7 |
105.483 |
|
O2 |
C1 |
H4 |
112.420 |
|
O2 |
C1 |
H5 |
105.026 |
|
O3 |
C1 |
H4 |
105.026 |
|
O3 |
C1 |
H5 |
112.420 |
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H4 |
C1 |
H5 |
109.218 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.