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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
PBEPBE/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 |
0.5318 |
|
0.0000 |
0.5318 |
0.0000 |
O2 |
0.0000 |
1.1793 |
-0.2469 |
|
1.1784 |
-0.2469 |
0.0462 |
O3 |
0.0000 |
-1.1793 |
-0.2469 |
|
-1.1784 |
-0.2469 |
-0.0462 |
H4 |
-0.8993 |
-0.0882 |
1.1666 |
|
-0.0529 |
1.1666 |
-0.9021 |
H5 |
0.8993 |
0.0882 |
1.1666 |
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0.0529 |
1.1666 |
0.9021 |
H6 |
-0.8116 |
1.1611 |
-0.7867 |
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1.1920 |
-0.7867 |
-0.7654 |
H7 |
0.8116 |
-1.1611 |
-0.7867 |
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-1.1920 |
-0.7867 |
0.7654 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4132 |
1.4132 |
1.1043 |
1.1043 |
1.9353 |
1.9353 |
O2 |
1.4132 |
| 2.3586 |
2.1008 |
1.9993 |
0.9749 |
2.5352 |
O3 |
1.4132 |
2.3586 |
| 1.9993 |
2.1008 |
2.5352 |
0.9749 |
H4 |
1.1043 |
2.1008 |
1.9993 |
| 1.8073 |
2.3203 |
2.8095 |
H5 |
1.1043 |
1.9993 |
2.1008 |
1.8073 |
| 2.8095 |
2.3203 |
H6 |
1.9353 |
0.9749 |
2.5352 |
2.3203 |
2.8095 |
| 2.8332 |
H7 |
1.9353 |
2.5352 |
0.9749 |
2.8095 |
2.3203 |
2.8332 |
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Maximum atom distance is 2.8332Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
O3 |
113.124 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
106.832 |
|
C1 |
O3 |
H7 |
106.832 |
O2 |
C1 |
H4 |
112.544 |
|
O2 |
C1 |
H5 |
104.481 |
O3 |
C1 |
H4 |
104.481 |
|
O3 |
C1 |
H5 |
112.544 |
H4 |
C1 |
H5 |
109.830 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.