|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2(OH)2 (methanediol)
1A C2
1910171554
InChI=1S/CH4O2/c2-1-3/h2-3H,1H2 INChIKey=CKFGINPQOCXMAZ-UHFFFAOYSA-N
CCD/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5353 |
|
0.0000 |
0.5353 |
0.0000 |
| O2 |
0.0000 |
1.1703 |
-0.2478 |
|
1.1694 |
-0.2478 |
0.0471 |
| O3 |
0.0000 |
-1.1703 |
-0.2478 |
|
-1.1694 |
-0.2478 |
-0.0471 |
| H4 |
-0.8910 |
-0.0729 |
1.1587 |
|
-0.0370 |
1.1587 |
-0.8932 |
| H5 |
0.8910 |
0.0729 |
1.1587 |
|
0.0370 |
1.1587 |
0.8932 |
| H6 |
-0.8021 |
1.1709 |
-0.7824 |
|
1.2022 |
-0.7824 |
-0.7543 |
| H7 |
0.8021 |
-1.1709 |
-0.7824 |
|
-1.2022 |
-0.7824 |
0.7543 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4082 |
1.4082 |
1.0899 |
1.0899 |
1.9367 |
1.9367 |
| O2 |
1.4082 |
| 2.3406 |
2.0779 |
1.9941 |
0.9639 |
2.5319 |
| O3 |
1.4082 |
2.3406 |
| 1.9941 |
2.0779 |
2.5319 |
0.9639 |
| H4 |
1.0899 |
2.0779 |
1.9941 |
| 1.7880 |
2.3071 |
2.8000 |
| H5 |
1.0899 |
1.9941 |
2.0779 |
1.7880 |
| 2.8000 |
2.3071 |
| H6 |
1.9367 |
0.9639 |
2.5319 |
2.3071 |
2.8000 |
| 2.8386 |
| H7 |
1.9367 |
2.5319 |
0.9639 |
2.8000 |
2.3071 |
2.8386 |
|
Maximum atom distance is 2.8386Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
112.421 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H6 |
107.995 |
|
C1 |
O3 |
H7 |
107.995 |
|
O2 |
C1 |
H4 |
111.941 |
|
O2 |
C1 |
H5 |
105.221 |
|
O3 |
C1 |
H4 |
105.221 |
|
O3 |
C1 |
H5 |
111.941 |
|
H4 |
C1 |
H5 |
110.225 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.