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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=FULL/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 |
0.5321 |
|
0.5317 |
-0.0204 |
0.0000 |
| O2 |
0.0000 |
1.1709 |
-0.2467 |
|
-0.2465 |
0.0095 |
1.1709 |
| O3 |
0.0000 |
-1.1709 |
-0.2467 |
|
-0.2465 |
0.0095 |
-1.1709 |
| H4 |
-0.8878 |
-0.0793 |
1.1592 |
|
1.1243 |
-0.9316 |
-0.0793 |
| H5 |
0.8878 |
0.0793 |
1.1592 |
|
1.1924 |
0.8427 |
0.0793 |
| H6 |
-0.8027 |
1.1444 |
-0.7816 |
|
-0.8118 |
-0.7722 |
1.1444 |
| H7 |
0.8027 |
-1.1444 |
-0.7816 |
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-0.7503 |
0.8321 |
-1.1444 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4062 |
1.4062 |
1.0899 |
1.0899 |
1.9183 |
1.9183 |
| O2 |
1.4062 |
| 2.3418 |
2.0803 |
1.9891 |
0.9650 |
2.5082 |
| O3 |
1.4062 |
2.3418 |
| 1.9891 |
2.0803 |
2.5082 |
0.9650 |
| H4 |
1.0899 |
2.0803 |
1.9891 |
| 1.7827 |
2.2960 |
2.7855 |
| H5 |
1.0899 |
1.9891 |
2.0803 |
1.7827 |
| 2.7855 |
2.2960 |
| H6 |
1.9183 |
0.9650 |
2.5082 |
2.2960 |
2.7855 |
| 2.7957 |
| H7 |
1.9183 |
2.5082 |
0.9650 |
2.7855 |
2.2960 |
2.7957 |
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Maximum atom distance is 2.7957Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
112.743 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H6 |
106.506 |
|
C1 |
O3 |
H7 |
106.506 |
|
O2 |
C1 |
H4 |
112.287 |
|
O2 |
C1 |
H5 |
104.958 |
|
O3 |
C1 |
H4 |
104.958 |
|
O3 |
C1 |
H5 |
112.287 |
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H4 |
C1 |
H5 |
109.740 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.