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Compare vibrational frequencies in CCCBDB for CH3CH2NH2 (Ethylamine)

B3LYP/CEP-121G

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' 3482 3394   49 A'   3345  
2 A' 3055 2977   -8 A'   2985  
3 A' 2998 2921   81 A'   2840  
4 A' 2967 2892   32 A'   2860  
5 A' 1698 1654   32 A'   1622  
6 A' 1523 1484   -3 A'   1487  
7 A' 1505 1467   2 A'   1465  
8 A' 1421 1385   7 A'   1378  
9 A' 1385 1350   -47 A'   1397  
10 A' 1139 1110   94 A'   1016  
11 A' 1059 1032   -54 A'   1086  
12 A' 879 856   -36 A'   892  
13 A' 638 621   -152 A'   773  
14 A' 390 380   -23 A'   403  
15 A" 3609 3517   105 A"   3412  
16 A" 3069 2991   67 A"   2924  
17 A" 3036 2958   52 A"   2906  
18 A" 1513 1474   19 A"   1455  
19 A" 1373 1338   100 A"   1238  
20 A" 1263 1231   -62 A"   1293  
21 A" 992 967   -150 A"   1117  
22 A" 778 758   -58 A"   816  
23 A" 261 254   -5 A"   259  
24 A" 235 229   11 A"   218  
The calculated vibrational frequencies were scaled by 0.9745

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.