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Compare vibrational frequencies in CCCBDB for CH3SO2NH2 (methanesulfonamide)

PBEPBE/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' 3403 3245   -0 A'   3245  
2 A' 3095 2951   -69 A'   3020  
3 A' 3006 2866   -74 A'   2940  
4 A' 1577 1504   -72 A'   1576  
5 A' 1478 1410   -9 A'   1419  
6 A' 1381 1317   -16 A'   1333  
7 A' 1131 1078   -67 A'   1145  
8 A' 994 948   -41 A'   989  
9 A' 875 834   -47 A'   881  
10 A' 712 679   -99 A'   778  
11 A' 483 460   -229 A'   689  
12 A' 452 431   -102 A'   533  
13 A' 367 350   -143 A'   493  
14 A' 286 273   -45 A'   318  
15 A" 3537 3373   53 A"   3320  
16 A" 3106 2961   -59 A"   3020  
17 A" 1481 1412           
18 A" 1372 1308   -7 A"   1315  
19 A" 1021 973   -193 A"   1166  
20 A" 965 921   -39 A"   960  
21 A" 404 385   -44 A"   429  
22 A" 317 302           
23 A" 242 231           
24 A" 149 142           
The calculated vibrational frequencies were scaled by 0.9535

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.