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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
MP2/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5476 |
|
0.5472 |
-0.0215 |
0.0000 |
| O2 |
0.0000 |
1.2100 |
-0.2508 |
|
-0.2507 |
0.0098 |
1.2100 |
| O3 |
0.0000 |
-1.2100 |
-0.2508 |
|
-0.2507 |
0.0098 |
-1.2100 |
| H4 |
-0.8901 |
-0.0956 |
1.1742 |
|
1.1384 |
-0.9354 |
-0.0956 |
| H5 |
0.8901 |
0.0956 |
1.1742 |
|
1.2082 |
0.8434 |
0.0956 |
| H6 |
-0.8200 |
1.1898 |
-0.8103 |
|
-0.8418 |
-0.7876 |
1.1898 |
| H7 |
0.8200 |
-1.1898 |
-0.8103 |
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-0.7775 |
0.8511 |
-1.1898 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4497 |
1.4497 |
1.0927 |
1.0927 |
1.9829 |
1.9829 |
| O2 |
1.4497 |
| 2.4201 |
2.1279 |
2.0162 |
0.9928 |
2.5970 |
| O3 |
1.4497 |
2.4201 |
| 2.0162 |
2.1279 |
2.5970 |
0.9928 |
| H4 |
1.0927 |
2.1279 |
2.0162 |
| 1.7904 |
2.3655 |
2.8390 |
| H5 |
1.0927 |
2.0162 |
2.1279 |
1.7904 |
| 2.8390 |
2.3655 |
| H6 |
1.9829 |
0.9928 |
2.5970 |
2.3655 |
2.8390 |
| 2.8900 |
| H7 |
1.9829 |
2.5970 |
0.9928 |
2.8390 |
2.3655 |
2.8900 |
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Maximum atom distance is 2.8900Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
113.162 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H6 |
107.059 |
|
C1 |
O3 |
H7 |
107.059 |
|
O2 |
C1 |
H4 |
112.885 |
|
O2 |
C1 |
H5 |
104.052 |
|
O3 |
C1 |
H4 |
104.052 |
|
O3 |
C1 |
H5 |
112.885 |
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H4 |
C1 |
H5 |
110.016 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.