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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
PBE1PBE/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5271 |
|
0.0000 |
0.5271 |
0.0000 |
| O2 |
0.0000 |
1.1631 |
-0.2449 |
|
1.1621 |
-0.2449 |
0.0463 |
| O3 |
0.0000 |
-1.1631 |
-0.2449 |
|
-1.1621 |
-0.2449 |
-0.0463 |
| H4 |
-0.8915 |
-0.0795 |
1.1588 |
|
-0.0439 |
1.1588 |
-0.8940 |
| H5 |
0.8915 |
0.0795 |
1.1588 |
|
0.0439 |
1.1588 |
0.8940 |
| H6 |
-0.7984 |
1.1580 |
-0.7810 |
|
1.1889 |
-0.7810 |
-0.7516 |
| H7 |
0.7984 |
-1.1580 |
-0.7810 |
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-1.1889 |
-0.7810 |
0.7516 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3960 |
1.3960 |
1.0955 |
1.0955 |
1.9208 |
1.9208 |
| O2 |
1.3960 |
| 2.3261 |
2.0758 |
1.9847 |
0.9617 |
2.5124 |
| O3 |
1.3960 |
2.3261 |
| 1.9847 |
2.0758 |
2.5124 |
0.9617 |
| H4 |
1.0955 |
2.0758 |
1.9847 |
| 1.7901 |
2.3028 |
2.7896 |
| H5 |
1.0955 |
1.9847 |
2.0758 |
1.7901 |
| 2.7896 |
2.3028 |
| H6 |
1.9208 |
0.9617 |
2.5124 |
2.3028 |
2.7896 |
| 2.8131 |
| H7 |
1.9208 |
2.5124 |
0.9617 |
2.7896 |
2.3028 |
2.8131 |
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Maximum atom distance is 2.8131Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
112.848 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H6 |
107.693 |
|
C1 |
O3 |
H7 |
107.693 |
|
O2 |
C1 |
H4 |
112.293 |
|
O2 |
C1 |
H5 |
104.975 |
|
O3 |
C1 |
H4 |
104.975 |
|
O3 |
C1 |
H5 |
112.293 |
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H4 |
C1 |
H5 |
109.581 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.