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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

LSDA/aug-cc-pVDZ

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' 3401 3362   117 A'   3245  
2 A' 3130 3094   74 A'   3020  
3 A' 3003 2969   29 A'   2940  
4 A' 1474 1457   -119 A'   1576  
5 A' 1339 1324   -95 A'   1419  
6 A' 1232 1218   -115 A'   1333  
7 A' 1083 1070   -75 A'   1145  
8 A' 916 906   -83 A'   989  
9 A' 842 832   -49 A'   881  
10 A' 702 694   -84 A'   778  
11 A' 659 652   -37 A'   689  
12 A' 457 452   -81 A'   533  
13 A' 424 420   -73 A'   493  
14 A' 268 265   -53 A'   318  
15 A" 3517 3478   158 A"   3320  
16 A" 3135 3100   80 A"   3020  
17 A" 1342 1327           
18 A" 1281 1267   -48 A"   1315  
19 A" 1028 1017   -149 A"   1166  
20 A" 896 886   -74 A"   960  
21 A" 353 349   -80 A"   429  
22 A" 306 302           
23 A" 200 198           
24 A" 176 174           
The calculated vibrational frequencies were scaled by 0.9887

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.