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Compare vibrational frequencies in CCCBDB for CHSNH2 (thioformamide)

MP2/Def2TZVPP

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' 3755 3573   92 A'   3481  
2 A' 3604 3429   109 A'   3320  
3 A' 3137 2985   -5 A'   2990  
4 A' 1638 1558   -54 A'   1612  
5 A' 1480 1408   -35 A'   1443  
6 A' 1322 1258   -67 A'   1325  
7 A' 1151 1095   -30 A'   1125  
8 A' 914 869   26 A'   843  
9 A' 437 416   -23 A'   439  
10 A" 968 921   -64 A"   985  
11 A" 631 600   -70 A"   670  
12 A" 291 277   -116 A"   393  
The calculated vibrational frequencies were scaled by 0.9515

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.