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

QCISD/6-31+G**

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' 195 185   -2775 A'   2960  
2 A' 256 242   -2718 A'   2960  
3 A' 668 632   -814 A'   1446  
4 A' 785 742   -702 A'   1444  
5 A' 1104 1043   -241 A'   1284  
6 A' 1283 1213   10 A'   1203  
7 A' 1391 1315   263 A'   1052  
8 A' 1535 1451   725 A'   726  
9 A' 1538 1454   824 A'   630  
10 A' 3170 2997   2746 A'   251  
11 A' 3180 3006   2804 A'   202  
12 A" 140 132   -2878 A"   3010  
13 A" 790 747   -2263 A"   3010  
14 A" 1022 967   -292 A"   1259  
15 A" 1166 1102   -9 A"   1111  
16 A" 1329 1256   295 A"   961  
17 A" 3233 3057   2294 A"   763  
18 A" 3258 3080   2957 A"   123  
The calculated vibrational frequencies were scaled by 0.9454

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.