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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

mPW1PW91/6-31G

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' 3528 3340   95 A'   3245  
2 A' 3272 3097   77 A'   3020  
3 A' 3134 2967   27 A'   2940  
4 A' 1610 1524   -52 A'   1576  
5 A' 1489 1409   -10 A'   1419  
6 A' 1394 1319   -14 A'   1333  
7 A' 1046 990   -155 A'   1145  
8 A' 863 817   -172 A'   989  
9 A' 838 793   -88 A'   881  
10 A' 645 610   -168 A'   778  
11 A' 543 514   -175 A'   689  
12 A' 367 347   -186 A'   533  
13 A' 333 315   -178 A'   493  
14 A' 231 218   -100 A'   318  
15 A" 3691 3494   174 A"   3320  
16 A" 3279 3104   84 A"   3020  
17 A" 1492 1412           
18 A" 1149 1088   -227 A"   1315  
19 A" 1029 974   -192 A"   1166  
20 A" 937 887   -73 A"   960  
21 A" 304 288   -141 A"   429  
22 A" 247 234           
23 A" 159 150           
24 A" 153 145           
The calculated vibrational frequencies were scaled by 0.9466

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.