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Compare vibrational frequencies in CCCBDB for CH2CHSH (Ethenethiol)

MP2/CEP-121G*

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 A' 3285 3130           
2 A' 3216 3064           
3 A' 3178 3028           
4 A' 2710 2582           
5 A' 1634 1557   -46 A'   1603  
6 A' 1442 1374           
7 A' 1311 1249           
8 A' 1094 1042           
9 A' 909 866           
10 A' 722 688           
11 A' 381 363           
12 A" 975 929   -28 A"   957  
13 A" 773 737   -235 A"   972  
14 A" 579 552           
15 A" 229 218           
The calculated vibrational frequencies were scaled by 0.9528

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.