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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
CCD/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5496 |
|
0.5492 |
-0.0212 |
0.0000 |
| O2 |
0.0000 |
1.2027 |
-0.2531 |
|
-0.2529 |
0.0098 |
1.2027 |
| O3 |
0.0000 |
-1.2027 |
-0.2531 |
|
-0.2529 |
0.0098 |
-1.2027 |
| H4 |
-0.8994 |
-0.0850 |
1.1732 |
|
1.1377 |
-0.9440 |
-0.0850 |
| H5 |
0.8994 |
0.0850 |
1.1732 |
|
1.2070 |
0.8535 |
0.0850 |
| H6 |
-0.8117 |
1.2463 |
-0.7977 |
|
-0.8283 |
-0.7804 |
1.2463 |
| H7 |
0.8117 |
-1.2463 |
-0.7977 |
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-0.7658 |
0.8419 |
-1.2463 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4460 |
1.4460 |
1.0977 |
1.0977 |
2.0068 |
2.0068 |
| O2 |
1.4460 |
| 2.4054 |
2.1217 |
2.0230 |
0.9785 |
2.6369 |
| O3 |
1.4460 |
2.4054 |
| 2.0230 |
2.1217 |
2.6369 |
0.9785 |
| H4 |
1.0977 |
2.1217 |
2.0230 |
| 1.8068 |
2.3800 |
2.8567 |
| H5 |
1.0977 |
2.0230 |
2.1217 |
1.8068 |
| 2.8567 |
2.3800 |
| H6 |
2.0068 |
0.9785 |
2.6369 |
2.3800 |
2.8567 |
| 2.9747 |
| H7 |
2.0068 |
2.6369 |
0.9785 |
2.8567 |
2.3800 |
2.9747 |
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Maximum atom distance is 2.9747Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
112.562 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H6 |
110.243 |
|
C1 |
O3 |
H7 |
110.243 |
|
O2 |
C1 |
H4 |
112.318 |
|
O2 |
C1 |
H5 |
104.533 |
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O3 |
C1 |
H4 |
104.533 |
|
O3 |
C1 |
H5 |
112.318 |
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H4 |
C1 |
H5 |
110.769 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.