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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

MP2/3-21G

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' 3380 3227   -18 A'   3245  
2 A' 3253 3105   85 A'   3020  
3 A' 3138 2995   55 A'   2940  
4 A' 1658 1583   7 A'   1576  
5 A' 1538 1468   49 A'   1419  
6 A' 1437 1372   39 A'   1333  
7 A' 1067 1019   -126 A'   1145  
8 A' 997 951   -38 A'   989  
9 A' 918 876   -5 A'   881  
10 A' 661 631   -147 A'   778  
11 A' 594 567   -122 A'   689  
12 A' 438 419   -114 A'   533  
13 A' 370 353   -140 A'   493  
14 A' 260 248   -70 A'   318  
15 A" 3512 3352   32 A"   3320  
16 A" 3257 3109   89 A"   3020  
17 A" 1548 1478           
18 A" 1245 1188   -127 A"   1315  
19 A" 1064 1015   -151 A"   1166  
20 A" 1014 968   8 A"   960  
21 A" 320 305   -124 A"   429  
22 A" 254 242           
23 A" 178 170           
24 A" 145 138           
The calculated vibrational frequencies were scaled by 0.9545

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.