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Compare vibrational frequencies in CCCBDB for C3H5 (Allyl radical)

CCSD=FULL/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 3517 3517   403 A1   3114  
2 A1 3414 3414   366 A1   3048  
3 A1 3366 3366           
4 A1 1637 1637   149 A1   1488  
5 A1 1335 1335   89 A1   1245  
6 A1 1078 1078   12 A1   1066  
7 A1 430 430   3 A1   427  
8 A2 719 719           
9 A2 595 595   46 A2   549  
10 B1 1041 1041   73 B1   968  
11 B1 721 721   -80 B1   802  
12 B1 536 536   18 B1   518  
13 B2 3516 3516   411 B2   3105  
14 B2 3360 3360   344 B2   3016  
15 B2 1591 1591   128 B2   1463  
16 B2 1492 1492   103 B2   1389  
17 B2 1124 1124   -58 B2   1182  
18 B2 979 979           
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.