National Institute of Standards and Technology
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Release 17bSeptember 2015
NIST Standard Reference Database 101
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II.B.6.

Experimental Barriers to Internal Rotation for CH3OCH2CN (Methoxyacetonitrile)

Data from:
1993Dur/Tan:851
Durig, Tang, and Phan. Raman and Infrared Spectra, Conformational Stability, Barriers to Internal Rotation, Ab Initio Calculations and Vibrational Assignment of Cyanomethyl Methyl Ether. J. Raman. Spec. Vol. 24. pgs. 851-865.
v1=153+-9, V2=-619+-8, V3=1000+-2, V4=-100+-2
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 5.08 424
1 15 6.07 507
1 30 8.43 705
1 45 10.66 891
1 60 11.05 923
1 75 8.76 732
1 90 4.57 382
1 105 0.77 65
1 120 0.00 0
1 135 3.49 292
1 150 10.02 837
1 165 16.29 1362
1 180 18.87 1577
1 195 16.29 1362
1 210 10.02 837
1 225 3.49 292
1 240 0.00 0
1 255 0.77 65
1 270 4.57 382
1 285 8.76 732
1 300 11.05 923
1 315 10.66 891
1 330 8.43 705
1 345 6.07 507
1 360 5.08 424

Atoms in torsion 1 are 1, 2, 3, 4
The rotor type is CH3O

picture of Methoxyacetonitrile

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