Water-d
- Formula: DHO
- Molecular weight: 19.0214
- IUPAC Standard InChI: InChI=1S/H2O/h1H2/i/hD
- IUPAC Standard InChIKey: XLYOFNOQVPJJNP-DYCDLGHISA-N
- CAS Registry Number: 14940-63-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Isotopologues:
- Other names: Water-D1; HDO
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Gas phase thermochemistry data
Go To: Top, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -245.37 | kJ/mol | Review | Chase, 1998 | Data last reviewed in June, 1977 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 199.52 | J/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1977 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (J/mol*K)
H° = standard enthalpy (kJ/mol)
S° = standard entropy (J/mol*K)
t = temperature (K) / 1000.
View plot Requires a JavaScript / HTML 5 canvas capable browser.
| Temperature (K) | 298. to 1500. | 1500. to 6000. |
|---|---|---|
| A | 28.02025 | 46.52943 |
| B | 13.79716 | 6.256126 |
| C | 3.742058 | -1.020035 |
| D | -2.416101 | 0.062807 |
| E | 0.123292 | -10.86413 |
| F | -253.9504 | -278.3398 |
| G | 229.8627 | 233.7948 |
| H | -245.3711 | -245.3711 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | Data last reviewed in June, 1977 | Data last reviewed in June, 1977 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | OD str | 2727 | A | 2726.73 | gas | 2718 | gas | ||
| a' | 2 | Bend | 1402 | A | 1402.20 | gas | ||||
| a' | 3 | OH str | 3707 | A | 3707.47 | gas | ||||
Source: Shimanouchi, 1972
Notes
| A | 0~1 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.