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Compare vibrational frequencies in CCCBDB for CH2BrCH2Cl (1-bromo-2-chloroethane)

CCSD/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 A' 200 191   -2769 A'   2960  
2 A' 253 242   -2718 A'   2960  
3 A' 666 635   -811 A'   1446  
4 A' 777 742   -702 A'   1444  
5 A' 1094 1044   -240 A'   1284  
6 A' 1277 1219   16 A'   1203  
7 A' 1383 1320   268 A'   1052  
8 A' 1513 1444   718 A'   726  
9 A' 1518 1449   819 A'   630  
10 A' 3147 3003   2752 A'   251  
11 A' 3156 3012   2810 A'   202  
12 A" 117 112   -2898 A"   3010  
13 A" 788 752   -2258 A"   3010  
14 A" 1007 961   -298 A"   1259  
15 A" 1163 1110   -1 A"   1111  
16 A" 1323 1263   302 A"   961  
17 A" 3207 3061   2298 A"   763  
18 A" 3232 3084   2961 A"   123  
The calculated vibrational frequencies were scaled by 0.9544

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.