[2H3]acetonitrile

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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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

(cyclopentadienide anion • 2C2D3N) + C2D3N = (cyclopentadienide anion • 3C2D3N)

By formula: (C5H5- • 2C2D3N) + C2D3N = (C5H5- • 3C2D3N)

Quantity Value Units Method Reference Comment
Δr10.2kcal/molPHPMSMeot-ner, 1988gas phase; Entropy change calculated or estimated, ΔrH<, CD3CN
Quantity Value Units Method Reference Comment
Δr22.cal/mol*KN/AMeot-ner, 1988gas phase; Entropy change calculated or estimated, ΔrH<, CD3CN

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.1232.PHPMSMeot-ner, 1988gas phase; Entropy change calculated or estimated, ΔrH<, CD3CN

(cyclopentadienide anion • C2D3N) + C2D3N = (cyclopentadienide anion • 2C2D3N)

By formula: (C5H5- • C2D3N) + C2D3N = (C5H5- • 2C2D3N)

Quantity Value Units Method Reference Comment
Δr13.1kcal/molPHPMSMeot-ner, 1988gas phase; CD3CN
Quantity Value Units Method Reference Comment
Δr22.8cal/mol*KPHPMSMeot-ner, 1988gas phase; CD3CN

cyclopentadienide anion + C2D3N = (cyclopentadienide anion • C2D3N)

By formula: C5H5- + C2D3N = (C5H5- • C2D3N)

Quantity Value Units Method Reference Comment
Δr15.5kcal/molPHPMSMeot-ner, 1988gas phase
Quantity Value Units Method Reference Comment
Δr22.8cal/mol*KPHPMSMeot-ner, 1988gas phase

Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Symmetry:   C     Symmetry Number σ = 3


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CD3 s-str 2126  A 2125.6 gas 2112 S liq.
a1 2 CN str 2278  A 2277.6 gas 2258 S liq.
a1 3 CD3 s-deform 1110  B 1110 gas 1103 W liq.
a1 4 CC str 831  A 831.3 gas 834 W liq.
e 5 CD3 d-str 2257  A 2256.6 gas 2258 S liq.
e 6 CD3 d-deform 1046  A 1046.4 gas 1041 W liq.
e 7 CD3 rock 847  A 846.6 gas
e 8 CCN bend 331  B 331.2 gas 348 M liq.

Source: Shimanouchi, 1972

Notes

SStrong
MMedium
WWeak
A0~1 cm-1 uncertainty
B1~3 cm-1 uncertainty

References

Go To: Top, Reaction 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.

Meot-ner, 1988
Meot-ner, M., The Ionic Hydrogen Bond and Solvation. 7. Interaction Energies of Carbanions with Solvent Molecules, J. Am. Chem. Soc., 1988, 110, 12, 3858, https://doi.org/10.1021/ja00220a022 . [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, Reaction thermochemistry data, Vibrational and/or electronic energy levels, References