Methanol-D4
- Formula: CD4O
- Molecular weight: 36.0665
- IUPAC Standard InChI: InChI=1S/CH4O/c1-2/h2H,1H3/i1D3,2D
- IUPAC Standard InChIKey: OKKJLVBELUTLKV-MZCSYVLQSA-N
- CAS Registry Number: 811-98-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Isotopologues:
- Other names: Tetradeuteromethanol; CD3OD; (2H4)methanol
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Condensed phase thermochemistry data
Go To: Top, Ion clustering data, 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.
Data compiled by: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference |
|---|---|---|
| 87.9 | 298.15 | Filatov and Afanas'ev, 1992 |
Ion clustering data
Go To: Top, Condensed phase thermochemistry data, 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.
Data compiled by: John E. Bartmess
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
By formula: CD3O- + CD4O = C2HD7O2-
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 118. ± 4.2 | kJ/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=18.8 at 350K; dS based of symmetry alone |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 84.5 ± 4.2 | kJ/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=18.8 at 350K; dS based of symmetry alone |
By formula: CH3O- + CD4O = C2H4D7O2-
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 118. ± 4.2 | kJ/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=19.4 at 350K; dS based on symmetry alone. |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 86.6 ± 4.2 | kJ/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=19.4 at 350K; dS based on symmetry alone. |
By formula: C2H- + CD4O = C3H2D5-
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 89.5 ± 4.2 | kJ/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=11.3 at 350K; dS based on symmetry alone |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 53.6 ± 4.2 | kJ/mol | IMRE | Chabinyc and Brauman, 2000 | gas phase; Original dG=11.3 at 350K; dS based on symmetry alone |
Vibrational and/or electronic energy levels
Go To: Top, Condensed phase thermochemistry data, Ion clustering 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
Gas 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 | 2724 | D | 2724 S | gas | ||||
| a' | 2 | CD3 d-str | 2260 | E | 2260 | gas | SF(ν2 )of 3) | |||
| a' | 3 | CD3 s-str | 2080 | C | 2080 S | gas | ||||
| a' | 4 | CD3 d-deform | 1024 | D | 1024 W | gas | ||||
| a' | 5 | CD3 s-deform | 1135 | C | 1135 VS | gas | ||||
| a' | 6 | OD bend | 1060 | D | 1060 W | gas | ||||
| a' | 7 | CD3 rock | 776 | C | 776 S | gas | ||||
| a' | 8 | CO str | 983 | C | 983 VS | gas | ||||
| a | 9 | CD3 d-str | 2228 | D | 2228 S | gas | ||||
| a | 10 | CD3 d-deform | 1080 | C | 1080 W | gas | ||||
| a | 11 | CD3 rock | 892 | C | 892 W | gas | ||||
| a | 12 | Torsion | 196 | E | CF | |||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| W | Weak |
| CF | Calculated frequency |
| SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
| E | 15~30 cm-1 uncertainty |
References
Go To: Top, Condensed phase thermochemistry data, Ion clustering 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.
Filatov and Afanas'ev, 1992
Filatov, V.A.; Afanas'ev, V.N.,
Differential heat-flux calorimeter, Izv. Vysshikh. Uchebn. Zaved.,
Khim. Khim. Tekhnol., 1992, 35(8), 97-100. [all data]
Chabinyc and Brauman, 2000
Chabinyc, M.L.; Brauman, J.I.,
Unusual ionic hydrogen bonds: Complexes of acetylides and fluoroform,
J. Am. Chem. Soc., 2000, 122, 36, 8739-8745, https://doi.org/10.1021/ja000806z
. [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, Condensed phase thermochemistry data, Ion clustering data, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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