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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 H2OH2CO (water formaldehyde dimer)
1A C1
1910171554
InChI=1S/CH3O.H2O/c1-2;/h2H,1H2;1H2 INChIKey=WYLNZMAZETZTPE-UHFFFAOYSA-N
MP2_cp_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1083 |
-0.3793 |
-0.0000 |
|
1.1236 |
0.3313 |
0.0002 |
| O2 |
1.9013 |
0.1851 |
-0.0000 |
|
1.8916 |
-0.2665 |
0.0002 |
| O3 |
-0.9496 |
-0.6844 |
-0.0000 |
|
-0.9193 |
0.7246 |
-0.0000 |
| H4 |
2.6395 |
-0.4406 |
0.0002 |
|
2.6560 |
0.3269 |
0.0007 |
| C5 |
-1.3700 |
0.4659 |
0.0000 |
|
-1.3887 |
-0.4066 |
-0.0003 |
| H6 |
-0.6915 |
1.3336 |
0.0000 |
|
-0.7481 |
-1.3027 |
-0.0003 |
| H7 |
-2.4500 |
0.6856 |
0.0000 |
|
-2.4772 |
-0.5798 |
-0.0004 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9733 |
2.0804 |
1.5324 |
2.6184 |
2.4846 |
3.7142 |
| O2 |
0.9733 |
| 2.9805 |
0.9677 |
3.2833 |
2.8358 |
4.3800 |
| O3 |
2.0804 |
2.9805 |
| 3.5973 |
1.2247 |
2.0345 |
2.0318 |
| H4 |
1.5324 |
0.9677 |
3.5973 |
| 4.1107 |
3.7741 |
5.2126 |
| C5 |
2.6184 |
3.2833 |
1.2247 |
4.1107 |
|
1.1015 |
1.1021 |
| H6 |
2.4846 |
2.8358 |
2.0345 |
3.7741 |
1.1015 |
| 1.8741 |
| H7 |
3.7142 |
4.3800 |
2.0318 |
5.2126 |
1.1021 |
1.8741 |
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Maximum atom distance is 5.2126Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
O2 |
H4 |
104.278 |
|
H1 |
O3 |
C5 |
101.643 |
|
O2 |
H1 |
O3 |
152.996 |
|
O3 |
C5 |
H6 |
121.902 |
|
O3 |
C5 |
H7 |
121.575 |
|
H6 |
C5 |
H7 |
116.523 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.