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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

mPW1PW91/3-21G

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' 3410 3256   11 A'   3245  
2 A' 3247 3099   79 A'   3020  
3 A' 3128 2986   46 A'   2940  
4 A' 1625 1551   -25 A'   1576  
5 A' 1501 1433   14 A'   1419  
6 A' 1405 1341   8 A'   1333  
7 A' 1045 998   -147 A'   1145  
8 A' 944 901   -88 A'   989  
9 A' 881 841   -40 A'   881  
10 A' 647 618   -160 A'   778  
11 A' 563 537   -152 A'   689  
12 A' 412 393   -140 A'   533  
13 A' 353 337   -156 A'   493  
14 A' 249 238   -80 A'   318  
15 A" 3550 3389   69 A"   3320  
16 A" 3252 3105   85 A"   3020  
17 A" 1508 1439           
18 A" 1210 1155   -160 A"   1315  
19 A" 1044 997   -169 A"   1166  
20 A" 993 948   -12 A"   960  
21 A" 309 295   -134 A"   429  
22 A" 245 234           
23 A" 159 152           
24 A" 139 133           
The calculated vibrational frequencies were scaled by 0.9546

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.