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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

B2PLYP=FULLultrafine/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' 3469 3469   224 A'   3245  
2 A' 3259 3259   239 A'   3020  
3 A' 3126 3126   186 A'   2940  
4 A' 1614 1614   38 A'   1576  
5 A' 1502 1502   83 A'   1419  
6 A' 1397 1397   64 A'   1333  
7 A' 1045 1045   -100 A'   1145  
8 A' 882 882   -107 A'   989  
9 A' 835 835   -46 A'   881  
10 A' 633 633   -145 A'   778  
11 A' 534 534   -155 A'   689  
12 A' 363 363   -170 A'   533  
13 A' 324 324   -169 A'   493  
14 A' 226 226   -92 A'   318  
15 A" 3623 3623   303 A"   3320  
16 A" 3264 3264   244 A"   3020  
17 A" 1506 1506           
18 A" 1141 1141   -174 A"   1315  
19 A" 1025 1025   -141 A"   1166  
20 A" 927 927   -33 A"   960  
21 A" 294 294   -135 A"   429  
22 A" 239 239           
23 A" 161 161           
24 A" 154 154           
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.