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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBEPBE/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.0461 |
-0.3718 |
-0.0107 |
|
-1.0614 |
-0.3257 |
-0.0129 |
| O2 |
1.8489 |
0.1900 |
-0.0267 |
|
-1.8387 |
0.2707 |
-0.0305 |
| O3 |
-0.8840 |
-0.6712 |
-0.0065 |
|
0.8538 |
-0.7092 |
-0.0048 |
| H4 |
2.5781 |
-0.4136 |
0.1803 |
|
-2.5941 |
-0.3004 |
0.1750 |
| C5 |
-1.3604 |
0.4460 |
0.0100 |
|
1.3786 |
0.3861 |
0.0128 |
| H6 |
-0.7176 |
1.3544 |
0.0371 |
|
0.7761 |
1.3217 |
0.0387 |
| H7 |
-2.4631 |
0.6043 |
-0.0012 |
|
2.4872 |
0.4960 |
0.0039 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9799 |
1.9532 |
1.5444 |
2.5418 |
2.4684 |
3.6425 |
| O2 |
0.9799 |
| 2.8654 |
0.9690 |
3.2197 |
2.8190 |
4.3319 |
| O3 |
1.9532 |
2.8654 |
| 3.4766 |
1.2147 |
2.0328 |
2.0299 |
| H4 |
1.5444 |
0.9690 |
3.4766 |
| 4.0348 |
3.7427 |
5.1461 |
| C5 |
2.5418 |
3.2197 |
1.2147 |
4.0348 |
|
1.1131 |
1.1140 |
| H6 |
2.4684 |
2.8190 |
2.0328 |
3.7427 |
1.1131 |
| 1.9002 |
| H7 |
3.6425 |
4.3319 |
2.0299 |
5.1461 |
1.1140 |
1.9002 |
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Maximum atom distance is 5.1461Å
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 |
104.825 |
|
H1 |
O3 |
C5 |
104.282 |
|
O2 |
H1 |
O3 |
153.819 |
|
O3 |
C5 |
H6 |
121.625 |
|
O3 |
C5 |
H7 |
121.254 |
|
H6 |
C5 |
H7 |
117.120 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.