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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
wB97X-D/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1076 |
-0.4617 |
-0.0405 |
|
1.0911 |
-0.5005 |
-0.0247 |
| O2 |
1.8593 |
0.1361 |
-0.0824 |
|
1.8640 |
0.0704 |
-0.0546 |
| O3 |
-0.9653 |
-0.6727 |
-0.0079 |
|
-0.9882 |
-0.6382 |
-0.0231 |
| H4 |
2.4718 |
-0.1762 |
0.5810 |
|
2.4552 |
-0.2638 |
0.6173 |
| C5 |
-1.3009 |
0.4783 |
0.0189 |
|
-1.2834 |
0.5239 |
0.0003 |
| H6 |
-0.5591 |
1.2937 |
0.0453 |
|
-0.5137 |
1.3126 |
0.0387 |
| H7 |
-2.3666 |
0.7671 |
0.0230 |
|
-2.3382 |
0.8502 |
-0.0111 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9613 |
2.0839 |
1.5261 |
2.5862 |
2.4222 |
3.6858 |
| O2 |
0.9613 |
| 2.9391 |
0.9554 |
3.1803 |
2.6842 |
4.2741 |
| O3 |
2.0839 |
2.9391 |
| 3.5224 |
1.1992 |
2.0086 |
2.0094 |
| H4 |
1.5261 |
0.9554 |
3.5224 |
| 3.8701 |
3.4109 |
4.9611 |
| C5 |
2.5862 |
3.1803 |
1.1992 |
3.8701 |
|
1.1027 |
1.1042 |
| H6 |
2.4222 |
2.6842 |
2.0086 |
3.4109 |
1.1027 |
| 1.8828 |
| H7 |
3.6858 |
4.2741 |
2.0094 |
4.9611 |
1.1042 |
1.8828 |
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Maximum atom distance is 4.9611Å
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 |
105.537 |
|
H1 |
O3 |
C5 |
100.461 |
|
O2 |
H1 |
O3 |
147.290 |
|
O3 |
C5 |
H6 |
121.468 |
|
O3 |
C5 |
H7 |
121.415 |
|
H6 |
C5 |
H7 |
117.116 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.