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)

HF/daug-cc-pVTZ

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 3963 3585   35 A   3550  
2 A 3824 3459   9 A   3450  
3 A 3285 2971   4 A   2967  
4 A 3233 2924   24 A   2900  
5 A 3175 2873   13 A   2860  
6 A 1931 1747   14 A   1733  
7 A 1771 1602   2 A   1600  
8 A 1606 1453   20 A   1433  
9 A 1588 1436   3 A   1433  
10 A 1535 1388   3 A   1385  
11 A 1441 1304   -15 A   1319  
12 A 1224 1107   -27 A   1134  
13 A 1159 1048   8 A   1040  
14 A 1068 966   1 A   965  
15 A 905 819   -39 A   858  
16 A 697 630   5 A   625  
17 A 600 542   -6 A   548  
18 A 558 505   -2 A   507  
19 A 452 409   -18 A   427  
20 A 156 141   -118 A   259  
21 A 47 42    A      
The calculated vibrational frequencies were scaled by 0.9046

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.