Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Other names |
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waterdimer; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/H4O2/c1-3-2/h1H,2H2 | CIFBQZMBEZYWOK-UHFFFAOYSA-N | O.O |
State | Conformation |
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1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
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Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A' | 3735 | 2006Dun/Eva:303 | ||||||
2 | A' | 3660 | |||||||
3 | A' | 3601 | |||||||
4 | A' | 1616 | |||||||
5 | A' | 1599 | |||||||
6 | A' | 311 | |||||||
7 | A' | 143 | |||||||
8 | A' | 103 | |||||||
9 | A" | 3745 | |||||||
10 | A" | 523 | |||||||
11 | A" | 108 | |||||||
12 | A" | 88 |
A | B | C | reference | comment |
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Product of moments of inertia | ||||
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amu3Å6 | 0 | gm3 cm6 |
Point Group Cs
Description | Value | unc. | Connectivity | Reference | Comment | |||
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Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rOO | 2.976 | 0.030 | 2 | 3 | 1980Odu/Dyk:5062 | +0.000 -0.030 | ||
aOOX | 51 | 10 | 3 | 2 | 7 | 1980Odu/Dyk:5062 | X is on donor aHOH bisector | |
aOOX | 57 | 10 | 2 | 3 | 8 | 1980Odu/Dyk:5062 | X is on acceptor aHOH bisector |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
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H-O | 4 |
H..O | 1 |
Atom 1 | Atom 2 |
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H1 | O2 |
H1 | O3 |
O2 | H4 |
O3 | H5 |
O3 | H6 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
11.210 | 0.090 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
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x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A' | Cs | True | Cs | 2 | 3 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A' | Cs | True | Cs | 2 | 3 |
squib | reference | DOI |
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1980Odu/Dyk:5062 | JA Odutola, TR Dyke "PARTIALLY DEUTERATED WATER DIMERS - MICROWAVE-SPECTRA AND STRUCTURE" J. Chem. Phys. 72(9), 5062-5070, 1980 | 10.1063/1.439795 |
2006Dun/Eva:303 | ME Dunn, TM Evans, KN Kirschner, GC Shields "Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)(n), n=2-5" J. Phys. Chem. A 110(1) 303-309, 2006 | 10.1021/jp054958y |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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