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

CCD/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' 3020 2937   37 A1'   2900  
2 A1' 1363 1325   168 A1'   1157  
3 A1' 527 512   9 A1'   503  
4 A1" 30 29    A1"     torsion
5 A2" 3019 2935   20 A2"   2915  
6 A2" 1352 1314   131 A2"   1183  
7 A2" 576 560   -53 A2"   613  
8 E' 3080 2994   28 E'   2966  
9 E' 1521 1479   175 E'   1304  
10 E' 767 745   41 E'   704  
11 E' 93i 90i   -224 E'   134  
12 E" 3080 2995   152 E"   2843  
13 E" 1521 1478   44 E"   1434  
14 E" 650 632   12 E"   620  
The calculated vibrational frequencies were scaled by 0.9723

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.