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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 CH2(OH)2 (methanediol)
1A C2
1910171554
InChI=1S/CH4O2/c2-1-3/h2-3H,1H2 INChIKey=CKFGINPQOCXMAZ-UHFFFAOYSA-N
B3PW91/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5281 |
|
0.5277 |
-0.0210 |
0.0000 |
| O2 |
0.0000 |
1.1695 |
-0.2462 |
|
-0.2460 |
0.0098 |
1.1695 |
| O3 |
0.0000 |
-1.1695 |
-0.2462 |
|
-0.2460 |
0.0098 |
-1.1695 |
| H4 |
-0.8913 |
-0.0753 |
1.1586 |
|
1.1223 |
-0.9366 |
-0.0753 |
| H5 |
0.8913 |
0.0753 |
1.1586 |
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1.1931 |
0.8446 |
0.0753 |
| H6 |
-0.8065 |
1.1770 |
-0.7732 |
|
-0.8046 |
-0.7752 |
1.1770 |
| H7 |
0.8065 |
-1.1770 |
-0.7732 |
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-0.7405 |
0.8366 |
-1.1770 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4026 |
1.4026 |
1.0944 |
1.0944 |
1.9311 |
1.9311 |
| O2 |
1.4026 |
| 2.3389 |
2.0778 |
1.9913 |
0.9634 |
2.5365 |
| O3 |
1.4026 |
2.3389 |
| 1.9913 |
2.0778 |
2.5365 |
0.9634 |
| H4 |
1.0944 |
2.0778 |
1.9913 |
| 1.7889 |
2.3038 |
2.7979 |
| H5 |
1.0944 |
1.9913 |
2.0778 |
1.7889 |
| 2.7979 |
2.3038 |
| H6 |
1.9311 |
0.9634 |
2.5365 |
2.3038 |
2.7979 |
| 2.8536 |
| H7 |
1.9311 |
2.5365 |
0.9634 |
2.7979 |
2.3038 |
2.8536 |
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Maximum atom distance is 2.8536Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
112.983 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H6 |
107.969 |
|
C1 |
O3 |
H7 |
107.969 |
|
O2 |
C1 |
H4 |
112.052 |
|
O2 |
C1 |
H5 |
105.112 |
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O3 |
C1 |
H4 |
105.112 |
|
O3 |
C1 |
H5 |
112.052 |
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H4 |
C1 |
H5 |
109.637 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.