National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

II.B.6.

Experimental Barriers to Internal Rotation for CH3COCH2CH3 (2-Butanone)

Data from:
1991Dur/Fen:1827
JR Durig, FS Feng, A Wang, HV Phan "Conformational stability, barriers to internal rotation, ab initio calculations, and vibrational assignment of 2-butanone" Can. J. of Chem. 69(11) 1845-1856, 1991
V1=652+-68, V2=70+-50, V3=356+-25 cm-1
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 12.06 1008
1 15 11.36 949
1 30 9.62 804
1 45 7.70 644
1 60 6.48 541
1 69.7 6.26 523
1 75 6.31 528
1 90 6.87 574
1 105 7.31 611
1 106.3 7.31 611
1 120 6.84 571
1 135 5.20 434
1 150 2.86 239
1 165 0.81 68
1 180 0.00 0
1 195 0.81 68
1 210 2.86 239
1 225 5.20 434
1 240 6.84 571
1 253.7 7.31 611
1 255 7.31 611
1 270 6.87 574
1 285 6.31 528
1 290.3 6.26 523
1 300 6.48 541
1 315 7.70 644
1 330 9.62 804
1 345 11.36 949
1 360 12.06 1008
2 0 10.38 868
2 15 8.86 741
2 30 5.19 434
2 45 1.52 127
2 60 0.00 0
2 75 1.52 127
2 90 5.19 434
2 105 8.86 741
2 120 10.38 868
2 135 8.86 741
2 150 5.19 434
2 165 1.52 127
2 180 0.00 0
2 195 1.52 127
2 210 5.19 434
2 225 8.86 741
2 240 10.38 868
2 255 8.86 741
2 270 5.19 434
2 285 1.52 127
2 300 0.00 0
2 315 1.52 127
2 330 5.19 434
2 345 8.86 741
2 360 10.38 868
3 0 2.79 233
3 15 2.38 199
3 30 1.39 116
3 45 0.41 34
3 60 0.00 0
3 75 0.41 34
3 90 1.39 116
3 105 2.38 199
3 120 2.79 233
3 135 2.38 199
3 150 1.39 116
3 165 0.41 34
3 180 0.00 0
3 195 0.41 34
3 210 1.39 116
3 225 2.38 199
3 240 2.79 233
3 255 2.38 199
3 270 1.39 116
3 285 0.41 34
3 300 0.00 0
3 315 0.41 34
3 330 1.39 116
3 345 2.38 199
3 360 2.79 233

Atoms in torsion 1 are 1, 2, 3, 4
The rotor type is CH2CH3

Atoms in torsion 2 are 9, 4, 3, 2
The rotor type is CH3
methyl on ethyl

Atoms in torsion 3 are 6, 1, 2, 3
The rotor type is CH3
methyl on CO

picture of 2-Butanone

Got a better number? Please email us at cccbdb@nist.gov