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Compare vibrational frequencies in CCCBDB for C3H5 (Allyl radical)

MP4/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 A1 3168 2990   -124 A1   3114  
2 A1 3068 2895   -153 A1   3048  
3 A1 3048 2877           
4 A1 1521 1435   -53 A1   1488  
5 A1 1266 1195   -50 A1   1245  
6 A1 1025 967   -99 A1   1066  
7 A1 423 400   -27 A1   427  
8 A2 683 644           
9 A2 533 503   -46 A2   549  
10 B1 954 900   -68 B1   968  
11 B1 668 630   -172 B1   802  
12 B1 512 483   -35 B1   518  
13 B2 3163 2985   -120 B2   3105  
14 B2 3046 2875   -141 B2   3016  
15 B2 1494 1410   -53 B2   1463  
16 B2 1404 1325   -64 B2   1389  
17 B2 1131 1067   -115 B2   1182  
18 B2 933 881           
The calculated vibrational frequencies were scaled by 0.9438

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.