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Compare vibrational frequencies in CCCBDB for C2H4S (Thiirane)

M06-2X/STO-3G

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 3430 3430   416 A1   3014  
2 A1 1663 1663   207 A1   1457  
3 A1 1278 1278   168 A1   1110  
4 A1 1154 1154   130 A1   1024  
5 A1 839 839   211 A1   627  
6 A2 3566 3566   478 A2   3088  
7 A2 1276 1276   101 A2   1175  
8 A2 977 977   82 A2   895  
9 B1 3572 3572   484 B1   3088  
10 B1 1063 1063   118 B1   945  
11 B1 897 897   72 B1   824  
12 B2 3422 3422   409 B2   3013  
13 B2 1639 1639   203 B2   1436  
14 B2 1218 1218   167 B2   1051  
15 B2 884 884   224 B2   660  
The calculated vibrational frequencies were scaled by 1

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.