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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

MP2=FULL/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' 3524 3341   96 A'   3245  
2 A' 3195 3028   8 A'   3020  
3 A' 3108 2947   7 A'   2940  
4 A' 1691 1603   27 A'   1576  
5 A' 1565 1484   65 A'   1419  
6 A' 1477 1401   68 A'   1333  
7 A' 1209 1146   1 A'   1145  
8 A' 1066 1010   21 A'   989  
9 A' 935 887   6 A'   881  
10 A' 775 735   -43 A'   778  
11 A' 534 506   -183 A'   689  
12 A' 494 469   -64 A'   533  
13 A' 433 411   -82 A'   493  
14 A' 317 301   -17 A'   318  
15 A" 3657 3466   146 A"   3320  
16 A" 3206 3040   20 A"   3020  
17 A" 1566 1485           
18 A" 1456 1381   66 A"   1315  
19 A" 1102 1044   -122 A"   1166  
20 A" 1039 985   25 A"   960  
21 A" 434 411   -18 A"   429  
22 A" 345 327           
23 A" 259 246           
24 A" 161 153           
The calculated vibrational frequencies were scaled by 0.948

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.