National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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II.B.6.

Experimental Barriers to Internal Rotation for C2H5NO3 (Nitric acid, ethyl ester)

Data from:
1974Riv/Wil:1376
DG Scroggin, JM Riveros, EB Wilson, "Microwave spectrum and rotational isomerism of ethyl nitrate" J. Chem. Phys. 60, 1376, 1974
V1=6.099, V2=-4.050, V3=2.974, V4=0.830 kcal/mol
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 2.50 209
1 15 2.33 195
1 30 1.87 156
1 45 1.23 102
1 60 0.60 50
1 75 0.19 16
1 85.1 0.11 10
1 90 0.13 11
1 105 0.33 28
1 120 0.57 47
1 130 0.63 52
1 135 0.61 51
1 150 0.41 34
1 165 0.13 11
1 180 0.00 0
1 195 0.13 11
1 210 0.41 34
1 225 0.61 51
1 230 0.63 52
1 240 0.57 47
1 255 0.33 28
1 270 0.13 11
1 274.9 0.11 10
1 285 0.19 16
1 300 0.60 50
1 315 1.23 102
1 330 1.87 156
1 345 2.33 195
1 360 2.50 209

Atoms in torsion 1 are 1, 2, 5, 6
The rotor type is CH2CH3

picture of Nitric acid, ethyl ester

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