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

MP4=FULL/6-311G**

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' 199 191   -2769 A'   2960  
2 A' 254 244   -2716 A'   2960  
3 A' 669 643   -803 A'   1446  
4 A' 780 750   -694 A'   1444  
5 A' 1087 1045   -239 A'   1284  
6 A' 1264 1216   13 A'   1203  
7 A' 1368 1315   263 A'   1052  
8 A' 1490 1432   706 A'   726  
9 A' 1494 1437   807 A'   630  
10 A' 3114 2994   2743 A'   251  
11 A' 3124 3003   2801 A'   202  
12 A" 123 118   -2892 A"   3010  
13 A" 777 747   -2263 A"   3010  
14 A" 1003 964   -295 A"   1259  
15 A" 1165 1120   9 A"   1111  
16 A" 1315 1265   304 A"   961  
17 A" 3174 3052   2289 A"   763  
18 A" 3198 3075   2952 A"   123  
The calculated vibrational frequencies were scaled by 0.9615

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.