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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
B3LYP/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 |
0.5439 |
|
0.5435 |
-0.0213 |
0.0000 |
| O2 |
0.0000 |
1.2026 |
-0.2488 |
|
-0.2486 |
0.0097 |
1.2026 |
| O3 |
0.0000 |
-1.2026 |
-0.2488 |
|
-0.2486 |
0.0097 |
-1.2026 |
| H4 |
-0.8893 |
-0.1006 |
1.1751 |
|
1.1395 |
-0.9346 |
-0.1006 |
| H5 |
0.8893 |
0.1006 |
1.1751 |
|
1.2090 |
0.8426 |
0.1006 |
| H6 |
-0.8189 |
1.1797 |
-0.8164 |
|
-0.8478 |
-0.7864 |
1.1797 |
| H7 |
0.8189 |
-1.1797 |
-0.8164 |
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-0.7837 |
0.8502 |
-1.1797 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4404 |
1.4404 |
1.0952 |
1.0952 |
1.9780 |
1.9780 |
| O2 |
1.4404 |
| 2.4052 |
2.1253 |
2.0082 |
0.9967 |
2.5822 |
| O3 |
1.4404 |
2.4052 |
| 2.0082 |
2.1253 |
2.5822 |
0.9967 |
| H4 |
1.0952 |
2.1253 |
2.0082 |
| 1.7899 |
2.3686 |
2.8370 |
| H5 |
1.0952 |
2.0082 |
2.1253 |
1.7899 |
| 2.8370 |
2.3686 |
| H6 |
1.9780 |
0.9967 |
2.5822 |
2.3686 |
2.8370 |
| 2.8721 |
| H7 |
1.9780 |
2.5822 |
0.9967 |
2.8370 |
2.3686 |
2.8721 |
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Maximum atom distance is 2.8721Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
113.219 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H6 |
107.109 |
|
C1 |
O3 |
H7 |
107.109 |
|
O2 |
C1 |
H4 |
113.198 |
|
O2 |
C1 |
H5 |
103.917 |
|
O3 |
C1 |
H4 |
103.917 |
|
O3 |
C1 |
H5 |
113.198 |
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H4 |
C1 |
H5 |
109.607 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.