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Compare vibrational frequencies in CCCBDB for CHF2CH2F (Ethane, 1,1,2-trifluoro)

BLYP/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 3028 3008   3 A   3005  
2 A 2995 2975   -11 A   2986  
3 A 2982 2963   -15 A   2978  
4 A 1528 1518   53 A   1465  
5 A 1426 1417   -16 A   1433  
6 A 1411 1402   29 A   1373  
7 A 1328 1320   1 A   1319  
8 A 1244 1235   -15 A   1250  
9 A 1113 1105   -50 A   1155  
10 A 1084 1077   -48 A   1125  
11 A 1059 1053   -47 A   1100  
12 A 1026 1019   -57 A   1076  
13 A 885 879   -26 A   905  
14 A 528 524   -53 A   577  
15 A 428 425   -51 A   476  
16 A 389 387   -39 A   426  
17 A 204 202   -45 A   247  
18 A 119 118   1 A   117  
The calculated vibrational frequencies were scaled by 0.9935

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.