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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

B2PLYP=FULLultrafine/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' 3354 3354   109 A'   3245  
2 A' 3245 3245   225 A'   3020  
3 A' 3131 3131   191 A'   2940  
4 A' 1635 1635   59 A'   1576  
5 A' 1521 1521   102 A'   1419  
6 A' 1411 1411   78 A'   1333  
7 A' 1042 1042   -103 A'   1145  
8 A' 939 939   -50 A'   989  
9 A' 898 898   17 A'   881  
10 A' 631 631   -147 A'   778  
11 A' 556 556   -133 A'   689  
12 A' 408 408   -125 A'   533  
13 A' 343 343   -150 A'   493  
14 A' 248 248   -70 A'   318  
15 A" 3485 3485   165 A"   3320  
16 A" 3250 3250   230 A"   3020  
17 A" 1529 1529           
18 A" 1199 1199   -116 A"   1315  
19 A" 1038 1038   -128 A"   1166  
20 A" 989 989   29 A"   960  
21 A" 299 299   -130 A"   429  
22 A" 241 241           
23 A" 160 160           
24 A" 147 147           
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.