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Compare vibrational frequencies in CCCBDB for C3H5 (Allyl radical)

CISD/STO-3G

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 3592 3592   478 A1   3114  
2 A1 3488 3488   440 A1   3048  
3 A1 3440 3440           
4 A1 1671 1671   183 A1   1488  
5 A1 1363 1363   118 A1   1245  
6 A1 1102 1102   36 A1   1066  
7 A1 440 440   13 A1   427  
8 A2 751 751           
9 A2 620 620   71 A2   549  
10 B1 1081 1081   113 B1   968  
11 B1 755 755   -47 B1   802  
12 B1 557 557   39 B1   518  
13 B2 3591 3591   486 B2   3105  
14 B2 3430 3430   414 B2   3016  
15 B2 1624 1624   161 B2   1463  
16 B2 1525 1525   136 B2   1389  
17 B2 1164 1164   -18 B2   1182  
18 B2 1000 1000           
The calculated vibrational frequencies were scaled by 1

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.