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Compare vibrational frequencies in CCCBDB for C8H8 (cubane)

B2PLYP=FULLultrafine/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 A1g 3475 3475   480 A1g   2995  
2 A1g 1112 1112   110 A1g   1002  
3 A2u 3437 3437   459 A2u   2978  
4 A2u 1153 1153   314 A2u   839  
5 Eg 1265 1265   182 Eg   1083  
6 Eg 1011 1011   99 Eg   912  
7 Eu 1280 1280   129 Eu   1151  
8 Eu 690 690   73 Eu   617  
9 T1g 1256 1256   126 T1g   1130  
10 T1u 3457 3457   479 T1u   2978  
11 T1u 1403 1403   173 T1u   1230  
12 T1u 952 952   99 T1u   853  
13 T2g 3447 3447   477 T2g   2970  
14 T2g 1398 1398   216 T2g   1182  
15 T2g 941 941   120 T2g   821  
16 T2g 771 771   106 T2g   665  
17 T2u 1249 1249   213 T2u   1036  
18 T2u 957 957   128 T2u   829  
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.