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Compare vibrational frequencies in CCCBDB for CHSNH2 (thioformamide)

CCSD(T)=FULL/aug-cc-pVDZ

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' 3709 3602   121 A'   3481  
2 A' 3558 3456   136 A'   3320  
3 A' 3124 3034   44 A'   2990  
4 A' 1641 1593   -19 A'   1612  
5 A' 1453 1412   -31 A'   1443  
6 A' 1298 1261   -64 A'   1325  
7 A' 1132 1099   -26 A'   1125  
8 A' 879 853   10 A'   843  
9 A' 425 413   -26 A'   439  
10 A" 941 914   -71 A"   985  
11 A" 608 590   -80 A"   670  
12 A" 283 275   -118 A"   393  
The calculated vibrational frequencies were scaled by 0.9712

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.