|
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 H2OH2CO (water formaldehyde dimer)
1A C1
1910171554
InChI=1S/CH3O.H2O/c1-2;/h2H,1H2;1H2 INChIKey=WYLNZMAZETZTPE-UHFFFAOYSA-N
B3LYPultrafine_cp_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.0779 |
-0.3434 |
-0.0155 |
|
-1.0912 |
-0.2984 |
-0.0167 |
| O2 |
1.8923 |
0.1916 |
-0.0164 |
|
-1.8827 |
0.2698 |
-0.0186 |
| O3 |
-0.9099 |
-0.6700 |
-0.0046 |
|
0.8814 |
-0.7072 |
-0.0035 |
| H4 |
2.5974 |
-0.4572 |
0.1189 |
|
-2.6142 |
-0.3492 |
0.1160 |
| C5 |
-1.3840 |
0.4441 |
0.0067 |
|
1.4012 |
0.3864 |
0.0083 |
| H6 |
-0.7512 |
1.3521 |
0.0224 |
|
0.8066 |
1.3198 |
0.0231 |
| H7 |
-2.4791 |
0.6115 |
0.0020 |
|
2.5023 |
0.5082 |
0.0048 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9744 |
2.0145 |
1.5297 |
2.5849 |
2.4943 |
3.6830 |
| O2 |
0.9744 |
| 2.9317 |
0.9677 |
3.2862 |
2.8873 |
4.3916 |
| O3 |
2.0145 |
2.9317 |
| 3.5159 |
1.2109 |
2.0286 |
2.0260 |
| H4 |
1.5297 |
0.9677 |
3.5159 |
| 4.0837 |
3.8074 |
5.1891 |
| C5 |
2.5849 |
3.2862 |
1.2109 |
4.0837 |
|
1.1069 |
1.1078 |
| H6 |
2.4943 |
2.8873 |
2.0286 |
3.8074 |
1.1069 |
| 1.8801 |
| H7 |
3.6830 |
4.3916 |
2.0260 |
5.1891 |
1.1078 |
1.8801 |
|
Maximum atom distance is 5.1891Å
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 |
103.935 |
|
H1 |
O3 |
C5 |
103.721 |
|
O2 |
H1 |
O3 |
156.034 |
|
O3 |
C5 |
H6 |
122.077 |
|
O3 |
C5 |
H7 |
121.736 |
|
H6 |
C5 |
H7 |
116.187 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.