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Compare vibrational frequencies in CCCBDB for C3H5 (Allyl radical)

CCSD(T)/TZVP

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 3269 3146   32 A1   3114  
2 A1 3171 3052   4 A1   3048  
3 A1 3165 3046           
4 A1 1541 1483   -5 A1   1488  
5 A1 1281 1233   -12 A1   1245  
6 A1 1039 1000   -66 A1   1066  
7 A1 430 414   -13 A1   427  
8 A2 630 607           
9 A2 521 501   -48 A2   549  
10 B1 937 902   -66 B1   968  
11 B1 602 580   -222 B1   802  
12 B1 476 458   -60 B1   518  
13 B2 3265 3143   38 B2   3105  
14 B2 3164 3046   30 B2   3016  
15 B2 1522 1465   2 B2   1463  
16 B2 1431 1378   -11 B2   1389  
17 B2 1187 1143   -39 B2   1182  
18 B2 945 909           
The calculated vibrational frequencies were scaled by 0.9625

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.