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Compare vibrational frequencies in CCCBDB for CH3SeH (Methane selenol)

CCSD(T)=FULL/6-31G*

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' 3191 3097   70 A'   3027  
2 A' 3092 3002   47 A'   2955  
3 A' 2376 2306   -24 A'   2330  
4 A' 1530 1485   38 A'   1447  
5 A' 1366 1326   38 A'   1288  
6 A' 1030 999   19 A'   980  
7 A' 739 717   5 A'   712  
8 A' 584 567   -23 A'   590  
9 A" 3201 3107   75 A"   3032  
10 A" 1522 1477   44 A"   1433  
11 A" 933 905   -16 A"   921  
12 A" 217 211   66 A"   145  
The calculated vibrational frequencies were scaled by 0.9707

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.