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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

CCD/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' 3479 3338   93 A'   3245  
2 A' 3212 3082   62 A'   3020  
3 A' 3088 2963   23 A'   2940  
4 A' 1646 1579   3 A'   1576  
5 A' 1497 1436   17 A'   1419  
6 A' 1414 1357   24 A'   1333  
7 A' 1063 1019   -126 A'   1145  
8 A' 932 894   -95 A'   989  
9 A' 828 794   -87 A'   881  
10 A' 667 640   -138 A'   778  
11 A' 593 569   -120 A'   689  
12 A' 373 358   -175 A'   533  
13 A' 333 319   -174 A'   493  
14 A' 237 227   -91 A'   318  
15 A" 3622 3476   156 A"   3320  
16 A" 3217 3087   67 A"   3020  
17 A" 1503 1442           
18 A" 1168 1121   -194 A"   1315  
19 A" 1052 1009   -157 A"   1166  
20 A" 935 897   -63 A"   960  
21 A" 303 290   -139 A"   429  
22 A" 251 240           
23 A" 172 165           
24 A" 170 163           
The calculated vibrational frequencies were scaled by 0.9595

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.