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 CH3CONH2 (Acetamide)

B3LYP/SDD

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 3762 3616   66 A   3550  
2 A 3607 3467   17 A   3450  
3 A 3161 3039   72 A   2967  
4 A 3158 3036   136 A   2900  
5 A 3063 2944   84 A   2860  
6 A 1692 1627   -106 A   1733  
7 A 1649 1586   -14 A   1600  
8 A 1515 1456   23 A   1433  
9 A 1496 1438   5 A   1433  
10 A 1436 1381   -4 A   1385  
11 A 1374 1320   1 A   1319  
12 A 1122 1079   -55 A   1134  
13 A 1083 1041   1 A   1040  
14 A 1006 967   2 A   965  
15 A 848 815   -43 A   858  
16 A 685 658   33 A   625  
17 A 556 535   -13 A   548  
18 A 528 508   1 A   507  
19 A 503 483   56 A   427  
20 A 432 416   157 A   259  
21 A 40 38    A      
The calculated vibrational frequencies were scaled by 0.9613

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.