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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 H2OCH3OH (water methanol dimer)
1A C1
1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N
PBEPBEultrafine/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.9496 |
0.5042 |
-0.1858 |
|
0.9345 |
-0.5369 |
-0.1707 |
| O2 |
-1.7636 |
-0.1163 |
-0.1142 |
|
1.7618 |
0.0699 |
-0.1666 |
| O3 |
0.7084 |
0.7711 |
0.0757 |
|
-0.7209 |
-0.7480 |
0.1515 |
| H4 |
-1.9913 |
-0.0606 |
0.8658 |
|
2.0143 |
0.0833 |
0.8088 |
| H5 |
1.4430 |
1.3213 |
-0.3285 |
|
-1.4764 |
-1.3113 |
-0.1913 |
| C6 |
1.0876 |
-0.6611 |
0.0019 |
|
-1.0742 |
0.6823 |
-0.0211 |
| H7 |
1.7601 |
-0.9552 |
0.8293 |
|
-1.7187 |
1.0521 |
0.7981 |
| H8 |
0.1015 |
-1.1487 |
0.0816 |
|
-0.0771 |
1.1535 |
-0.0032 |
| H9 |
1.5518 |
-0.9329 |
-0.9653 |
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-1.5585 |
0.8903 |
-0.9943 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
1.0260 |
1.6996 |
1.5843 |
2.5323 |
2.3545 |
3.2408 |
1.9770 |
2.9883 |
| O2 |
1.0260 |
| 2.6333 |
1.0076 |
3.5206 |
2.9051 |
3.7430 |
2.1407 |
3.5189 |
| O3 |
1.6996 |
2.6333 |
| 2.9333 |
1.0028 |
1.4834 |
2.1573 |
2.0135 |
2.1676 |
| H4 |
1.5843 |
1.0076 |
2.9333 |
| 3.8897 |
3.2537 |
3.8567 |
2.4857 |
4.0825 |
| H5 |
2.5323 |
3.5206 |
1.0028 |
3.8897 |
| 2.0409 |
2.5736 |
2.8405 |
2.3449 |
| C6 |
2.3545 |
2.9051 |
1.4834 |
3.2537 |
2.0409 |
|
1.1060 |
1.1030 |
1.1067 |
| H7 |
3.2408 |
3.7430 |
2.1573 |
3.8567 |
2.5736 |
1.1060 |
| 1.8296 |
1.8068 |
| H8 |
1.9770 |
2.1407 |
2.0135 |
2.4857 |
2.8405 |
1.1030 |
1.8296 |
| 1.8016 |
| H9 |
2.9883 |
3.5189 |
2.1676 |
4.0825 |
2.3449 |
1.1067 |
1.8068 |
1.8016 |
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Maximum atom distance is 4.0825Å
between atoms H4 and H9.
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 |
102.343 |
|
H1 |
O3 |
H5 |
137.623 |
|
H1 |
O3 |
C6 |
95.171 |
|
O2 |
H1 |
O3 |
149.106 |
|
O3 |
C6 |
H7 |
112.021 |
|
O3 |
C6 |
H8 |
101.227 |
|
O3 |
C6 |
H9 |
112.817 |
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H5 |
O3 |
C6 |
108.809 |
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H7 |
C6 |
H8 |
111.837 |
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H7 |
C6 |
H9 |
109.480 |
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H8 |
C6 |
H9 |
109.243 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.