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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
B3LYPultrafine/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.2134 |
0.1098 |
-0.0294 |
|
-1.2146 |
0.0808 |
0.0590 |
| O2 |
2.1224 |
-0.2034 |
0.1084 |
|
-2.1195 |
-0.2423 |
-0.0830 |
| O3 |
-0.6299 |
0.6232 |
-0.0989 |
|
0.6186 |
0.6288 |
0.1294 |
| H4 |
2.6067 |
0.0632 |
-0.6773 |
|
-2.5935 |
-0.0400 |
0.7278 |
| H5 |
-0.8240 |
1.2877 |
0.5681 |
|
0.7857 |
1.3410 |
-0.4945 |
| C6 |
-1.5808 |
-0.4403 |
0.0039 |
|
1.5892 |
-0.4041 |
-0.0628 |
| H7 |
-2.5958 |
-0.0843 |
-0.1856 |
|
2.6001 |
-0.0395 |
0.1317 |
| H8 |
-1.3162 |
-1.1695 |
-0.7576 |
|
1.3549 |
-1.1887 |
0.6522 |
| H9 |
-1.5398 |
-0.9239 |
0.9822 |
|
1.5388 |
-0.8214 |
-1.0707 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
| H1 |
|
0.9712 |
1.9147 |
1.5373 |
2.4281 |
2.8480 |
3.8173 |
2.9268 |
3.1100 |
| O2 |
0.9712 |
| 2.8812 |
0.9607 |
3.3341 |
3.7122 |
4.7288 |
3.6753 |
3.8333 |
| O3 |
1.9147 |
2.8812 |
| 3.3352 |
0.9613 |
1.4303 |
2.0911 |
2.0295 |
2.0953 |
| H4 |
1.5373 |
0.9607 |
3.3352 |
| 3.8497 |
4.2723 |
5.2278 |
4.1129 |
4.5740 |
| H5 |
2.4281 |
3.3341 |
0.9613 |
3.8497 |
| 1.9690 |
2.3643 |
2.8351 |
2.3612 |
| C6 |
2.8480 |
3.7122 |
1.4303 |
4.2723 |
1.9690 |
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1.0921 |
1.0871 |
1.0921 |
| H7 |
3.8173 |
4.7288 |
2.0911 |
5.2278 |
2.3643 |
1.0921 |
| 1.7726 |
1.7843 |
| H8 |
2.9268 |
3.6753 |
2.0295 |
4.1129 |
2.8351 |
1.0871 |
1.7726 |
| 1.7712 |
| H9 |
3.1100 |
3.8333 |
2.0953 |
4.5740 |
2.3612 |
1.0921 |
1.7843 |
1.7712 |
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Maximum atom distance is 5.2278Å
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 |
105.444 |
|
H1 |
O3 |
H5 |
110.768 |
|
H1 |
O3 |
C6 |
115.979 |
|
O2 |
H1 |
O3 |
173.023 |
|
O3 |
C6 |
H7 |
111.291 |
|
O3 |
C6 |
H8 |
106.658 |
|
O3 |
C6 |
H9 |
111.635 |
|
H5 |
O3 |
C6 |
109.258 |
|
H7 |
C6 |
H8 |
108.863 |
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H7 |
C6 |
H9 |
109.550 |
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H8 |
C6 |
H9 |
108.738 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.