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Compare vibrational frequencies in CCCBDB for C3H5 (Allyl radical)

QCISD(T)/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 3229 3079   -35 A1   3114  
2 A1 3134 2989   -59 A1   3048  
3 A1 3123 2978           
4 A1 1523 1452   -36 A1   1488  
5 A1 1260 1202   -43 A1   1245  
6 A1 1019 972   -94 A1   1066  
7 A1 423 403   -24 A1   427  
8 A2 663 632           
9 A2 527 503   -46 A2   549  
10 B1 944 901   -67 B1   968  
11 B1 656 626   -176 B1   802  
12 B1 506 482   -36 B1   518  
13 B2 3226 3077   -28 B2   3105  
14 B2 3119 2975   -41 B2   3016  
15 B2 1507 1437   -26 B2   1463  
16 B2 1403 1338   -51 B2   1389  
17 B2 1162 1108   -74 B2   1182  
18 B2 928 885           
The calculated vibrational frequencies were scaled by 0.9537

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.