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Compare vibrational frequencies in CCCBDB for Zn(CH3)2 (dimethyl zinc)

PBEPBE/3-21G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1' 2971 2944   44 A1'   2900  
2 A1' 1323 1311   154 A1'   1157  
3 A1' 587 582   79 A1'   503  
4 A1" 44 43    A1"     torsion
5 A2" 2969 2942   27 A2"   2915  
6 A2" 1312 1300   117 A2"   1183  
7 A2" 622 617   4 A2"   613  
8 E' 3032 3005   39 E'   2966  
9 E' 1464 1450   146 E'   1304  
10 E' 795 788   84 E'   704  
11 E' 122i 121i   -255 E'   134  
12 E" 3033 3006   163 E"   2843  
13 E" 1459 1446   12 E"   1434  
14 E" 671 665   45 E"   620  
The calculated vibrational frequencies were scaled by 0.9909

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.