return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

MP2=FULL/STO-3G

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' 3566 3170   -75 A'   3245  
2 A' 3461 3076   56 A'   3020  
3 A' 3362 2989   49 A'   2940  
4 A' 1862 1655   79 A'   1576  
5 A' 1668 1482   63 A'   1419  
6 A' 1485 1320   -13 A'   1333  
7 A' 1131 1006   -139 A'   1145  
8 A' 1016 903   -86 A'   989  
9 A' 722 642   -239 A'   881  
10 A' 694 617   -161 A'   778  
11 A' 550 489   -200 A'   689  
12 A' 298 265   -268 A'   533  
13 A' 259 230   -263 A'   493  
14 A' 222 197   -121 A'   318  
15 A" 3658 3252   -68 A"   3320  
16 A" 3571 3174   154 A"   3020  
17 A" 1673 1487           
18 A" 1183 1052   -263 A"   1315  
19 A" 1024 910   -256 A"   1166  
20 A" 754 670   -290 A"   960  
21 A" 289 257   -172 A"   429  
22 A" 208 185           
23 A" 130 116           
24 A" 70 62           
The calculated vibrational frequencies were scaled by 0.8889

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.