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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

B3PW91/3-21G

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' 3373 3242   -3 A'   3245  
2 A' 3229 3104   84 A'   3020  
3 A' 3111 2991   51 A'   2940  
4 A' 1616 1554   -22 A'   1576  
5 A' 1494 1436   17 A'   1419  
6 A' 1391 1337   4 A'   1333  
7 A' 1034 994   -151 A'   1145  
8 A' 936 899   -90 A'   989  
9 A' 877 843   -38 A'   881  
10 A' 634 609   -169 A'   778  
11 A' 553 531   -158 A'   689  
12 A' 407 391   -142 A'   533  
13 A' 347 334   -159 A'   493  
14 A' 245 236   -82 A'   318  
15 A" 3511 3375   55 A"   3320  
16 A" 3235 3110   90 A"   3020  
17 A" 1500 1442           
18 A" 1199 1152   -163 A"   1315  
19 A" 1036 996   -170 A"   1166  
20 A" 982 944   -16 A"   960  
21 A" 303 292   -137 A"   429  
22 A" 241 232           
23 A" 155 149           
24 A" 137 132           
The calculated vibrational frequencies were scaled by 0.9612

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.