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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Deuterium oxide; Dideuterium oxide; Heavy water; Heavy water-d2; Water(sup 2)-H2; Water, heavy; Water-d2; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/H2O/h1H2/i/hD2 | XLYOFNOQVPJJNP-ZSJDYOACSA-N | O([2H])[2H] |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -249.21 | 0.13 | kJ mol-1 | Gurvich | |
Hfg(0K) | -246.26 | 0.13 | kJ mol-1 | Gurvich | |
Entropy (298.15K) | 198.34 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) | 9.96 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) | 34.26 | J K-1 mol-1 | Gurvich |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 2671 | Shim | ||||||
2 | A1 | 1178 | Shim | ||||||
3 | B2 | 2788 | 1998Var:121 |
A | B | C | reference | comment |
---|---|---|---|---|
15.41996 | 7.27296 | 4.84530 | 1993Tot:41 |
Product of moments of inertia | ||||
---|---|---|---|---|
8.81606 | amu3Å6 | 4.03684921935539E-119 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.0000 | 0.0000 | 0.0000 |
H2 | 0.0000 | 0.7595 | 0.5807 |
H3 | 0.0000 | -0.7595 | 0.5807 |
O1 | H2 | H3 | |
---|---|---|---|
O1 | 0.9560 | 0.9560 | |
H2 | 0.9560 | 1.5189 | |
H3 | 0.9560 | 1.5189 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle |
---|---|---|---|
H2 | O1 | H3 | 105.200 |
Bond descriptions
Bond Type | Count |
---|---|
D-O | 2 |
Atom 1 | Atom 2 |
---|---|
O1 | H2 |
O1 | H3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
12.640 | 0.000 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C2v | True | 1.855 | 1.855 | NISTtriatomic | μb=1.8545(4) | C2v | 1 | 2 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 |
squib | reference | DOI |
---|---|---|
1993Tot:41 | Toth, R. "D216O and D218O Transition Frequencies and Strengths in the (nu)2 Bands." Journal of Molecular Spectroscopy. 162, 41-54 (1993) | 10.1006/jmsp.1993.1267 |
1998Var:121 | Varetti. A far infrared and theoretical ab initio vibrational study of fluorosulfonic acid as monomer and cyclic dimer. J. Mol. Struct. (Theochem). Vol. 429. pgs. 121-130. | 10.1016/S0166-1280(97)00347-3 |
Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
NISTtriatomic | NIST Triatomic Spectral Database (http://www.physics.nist.gov/PhysRefData/MolSpec/Triatomic/index.html) | 10.18434/T4DW2S |
Shim | Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu | 10.6028/NBS.NSRDS.39 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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