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Compare vibrational frequencies in CCCBDB for C2Br4 (tetrabromoethene)

PBEPBEultrafine/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 Ag 1523 1506   -29 Ag   1535  
2 Ag 262 259   -6 Ag   265  
3 Ag 141 140   -4 Ag   144  
4 Au 54 53   -13 Au   66  
5 B1u 616 609   -26 B1u   635 B3U
6 B1u 185 183   -5 B1u   188 B3U
7 B2g 466 460   -4 B2g   464  
8 B2u 728 720   -46 B2u   766  
9 B2u 113 112   -7 B2u   119  
10 B3g 842 833   -47 B3g   880 B1G
11 B3g 206 203   -5 B3g   208 B1G
12 B3u 242 239   -6 B3u   245 B1U
The calculated vibrational frequencies were scaled by 0.9886

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.