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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

wB97X-D/LANL2DZ

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' 3591 3591   346 A'   3245  
2 A' 3274 3274   254 A'   3020  
3 A' 3128 3128   188 A'   2940  
4 A' 1610 1610   34 A'   1576  
5 A' 1480 1480   61 A'   1419  
6 A' 1415 1415   82 A'   1333  
7 A' 1060 1060   -85 A'   1145  
8 A' 847 847   -142 A'   989  
9 A' 829 829   -52 A'   881  
10 A' 647 647   -131 A'   778  
11 A' 517 517   -172 A'   689  
12 A' 374 374   -159 A'   533  
13 A' 343 343   -150 A'   493  
14 A' 248 248   -70 A'   318  
15 A" 3756 3756   436 A"   3320  
16 A" 3281 3281   261 A"   3020  
17 A" 1485 1485           
18 A" 1150 1150   -165 A"   1315  
19 A" 1041 1041   -125 A"   1166  
20 A" 928 928   -32 A"   960  
21 A" 325 325   -104 A"   429  
22 A" 273 273           
23 A" 186 186           
24 A" 183 183           
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.