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

mPW1PW91/3-21G

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' 3060 2921   21 A1'   2900  
2 A1' 1355 1293   136 A1'   1157  
3 A1' 579 553   50 A1'   503  
4 A1" 43 41    A1"     torsion
5 A2" 3058 2919   4 A2"   2915  
6 A2" 1345 1284   101 A2"   1183  
7 A2" 626 597   -16 A2"   613  
8 E' 3125 2983   17 E'   2966  
9 E' 1512 1443   139 E'   1304  
10 E' 796 760   56 E'   704  
11 E' 105i 101i   -235 E'   134  
12 E" 3126 2984   141 E"   2843  
13 E" 1509 1440   6 E"   1434  
14 E" 679 648   28 E"   620  
The calculated vibrational frequencies were scaled by 0.9546

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.