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Compare vibrational frequencies in CCCBDB for C8H8 (cubane)

MP2/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 A1g 3105 3031   36 A1g   2995  
2 A1g 964 941   -61 A1g   1002  
3 A2u 3056 2982   4 A2u   2978  
4 A2u 961 938   99 A2u   839  
5 Eg 1098 1072   -11 Eg   1083  
6 Eg 908 886   -26 Eg   912  
7 Eu 920 898   -253 Eu   1151  
8 Eu 307 300   -317 Eu   617  
9 T1g 1095 1069   -61 T1g   1130  
10 T1u 3078 3004   26 T1u   2978  
11 T1u 1239 1210   -20 T1u   1230  
12 T1u 822 803   -50 T1u   853  
13 T2g 3066 2993   23 T2g   2970  
14 T2g 1110 1083   -99 T2g   1182  
15 T2g 776 757   -64 T2g   821  
16 T2g 589 575   -90 T2g   665  
17 T2u 1019 995   -41 T2u   1036  
18 T2u 808 788   -41 T2u   829  
The calculated vibrational frequencies were scaled by 0.976

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.