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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
B1B95/6-311G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5276 |
|
0.5271 |
-0.0215 |
0.0000 |
O2 |
0.0000 |
1.1617 |
-0.2449 |
|
-0.2447 |
0.0100 |
1.1617 |
O3 |
0.0000 |
-1.1617 |
-0.2449 |
|
-0.2447 |
0.0100 |
-1.1617 |
H4 |
-0.8894 |
-0.0790 |
1.1570 |
|
1.1198 |
-0.9358 |
-0.0790 |
H5 |
0.8894 |
0.0790 |
1.1570 |
|
1.1923 |
0.8416 |
0.0790 |
H6 |
-0.7972 |
1.1577 |
-0.7808 |
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-0.8126 |
-0.7647 |
1.1577 |
H7 |
0.7972 |
-1.1577 |
-0.7808 |
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-0.7477 |
0.8283 |
-1.1577 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3951 |
1.3951 |
1.0925 |
1.0925 |
1.9203 |
1.9203 |
O2 |
1.3951 |
| 2.3234 |
2.0726 |
1.9821 |
0.9606 |
2.5105 |
O3 |
1.3951 |
2.3234 |
| 1.9821 |
2.0726 |
2.5105 |
0.9606 |
H4 |
1.0925 |
2.0726 |
1.9821 |
| 1.7859 |
2.3007 |
2.7863 |
H5 |
1.0925 |
1.9821 |
2.0726 |
1.7859 |
| 2.7863 |
2.3007 |
H6 |
1.9203 |
0.9606 |
2.5105 |
2.3007 |
2.7863 |
| 2.8113 |
H7 |
1.9203 |
2.5105 |
0.9606 |
2.7863 |
2.3007 |
2.8113 |
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Maximum atom distance is 2.8113Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
O3 |
112.757 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H6 |
107.789 |
|
C1 |
O3 |
H7 |
107.789 |
O2 |
C1 |
H4 |
112.285 |
|
O2 |
C1 |
H5 |
104.999 |
O3 |
C1 |
H4 |
104.999 |
|
O3 |
C1 |
H5 |
112.285 |
H4 |
C1 |
H5 |
109.642 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.