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Methanol-D4

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Condensed phase thermochemistry data

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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 (cal/mol*K) Temperature (K) Reference
21.0298.15Filatov and Afanas'ev, 1992

Reaction thermochemistry data

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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. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

CH3O- + Methanol-D4 = C2H4D7O2-

By formula: CH3O- + CD4O = C2H4D7O2-

Quantity Value Units Method Reference Comment
Deltar28.3 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=19.4 at 350K; dS based on symmetry alone.
Quantity Value Units Method Reference Comment
Deltar20.7 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=19.4 at 350K; dS based on symmetry alone.

C2H- + Methanol-D4 = C3H2D5-

By formula: C2H- + CD4O = C3H2D5-

Quantity Value Units Method Reference Comment
Deltar21.4 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=11.3 at 350K; dS based on symmetry alone
Quantity Value Units Method Reference Comment
Deltar12.8 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=11.3 at 350K; dS based on symmetry alone

CD3O- + Methanol-D4 = C2HD7O2-

By formula: CD3O- + CD4O = C2HD7O2-

Quantity Value Units Method Reference Comment
Deltar28.2 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=18.8 at 350K; dS based of symmetry alone
Quantity Value Units Method Reference Comment
Deltar20.2 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=18.8 at 350K; dS based of symmetry alone

CD3O- + Deuterium cation = Methanol-D4

By formula: CD3O- + D+ = CD4O

Quantity Value Units Method Reference Comment
Deltar381.8 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Quantity Value Units Method Reference Comment
Deltar375.2 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
11.00PINishimura, Niwa, et al., 1980LLK
10.885 ± 0.002PEMacNeil and Dixon, 1977LLK
10.98EILifshitz, Shapiro, et al., 1969RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CDO+14.88?PINishimura, Niwa, et al., 1980LLK
CD3+14.88ODPINishimura, Niwa, et al., 1980LLK
CD3O+12.71DPINishimura, Niwa, et al., 1980LLK

Ion clustering data

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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

CD3O- + Methanol-D4 = C2HD7O2-

By formula: CD3O- + CD4O = C2HD7O2-

Quantity Value Units Method Reference Comment
Deltar28.2 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=18.8 at 350K; dS based of symmetry alone
Quantity Value Units Method Reference Comment
Deltar20.2 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=18.8 at 350K; dS based of symmetry alone

CH3O- + Methanol-D4 = C2H4D7O2-

By formula: CH3O- + CD4O = C2H4D7O2-

Quantity Value Units Method Reference Comment
Deltar28.3 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=19.4 at 350K; dS based on symmetry alone.
Quantity Value Units Method Reference Comment
Deltar20.7 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=19.4 at 350K; dS based on symmetry alone.

C2H- + Methanol-D4 = C3H2D5-

By formula: C2H- + CD4O = C3H2D5-

Quantity Value Units Method Reference Comment
Deltar21.4 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=11.3 at 350K; dS based on symmetry alone
Quantity Value Units Method Reference Comment
Deltar12.8 ± 1.0kcal/molIMREChabinyc and Brauman, 2000gas phase; Original dG=11.3 at 350K; dS based on symmetry alone

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-6800
NIST MS number 236257

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Vibrational and/or electronic energy levels

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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 sigma = 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(«nu»2 )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

VSVery strong
SStrong
WWeak
CFCalculated frequency
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Nishimura, Niwa, et al., 1980
Nishimura, T.; Niwa, Y.; Tsuchiya, T.; Nozoye, H., Ionic dissociation of methanol studied by photoelectron-photoion coincidence spectroscopy, J. Chem. Phys., 1980, 72, 2222. [all data]

MacNeil and Dixon, 1977
MacNeil, K.A.G.; Dixon, R.N., High-resolution photoelectron spectroscopy of methanol and its deuterated derivatives: Internal rotation in the ground ionic state, J. Electron Spectrosc. Relat. Phenom., 1977, 11, 315. [all data]

Lifshitz, Shapiro, et al., 1969
Lifshitz, C.; Shapiro, M.; Sternberg, R., Isotopic effects on metastable transitions. IV. Isotopic methanols, Israel J. Chem., 1969, 7, 391. [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, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References