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

QCISD/6-31G**

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' 199 188   -2772 A'   2960  
2 A' 255 240   -2720 A'   2960  
3 A' 662 623   -823 A'   1446  
4 A' 788 742   -702 A'   1444  
5 A' 1102 1038   -246 A'   1284  
6 A' 1274 1199   -4 A'   1203  
7 A' 1384 1303   251 A'   1052  
8 A' 1543 1453   727 A'   726  
9 A' 1548 1457   827 A'   630  
10 A' 3177 2991   2740 A'   251  
11 A' 3188 3001   2799 A'   202  
12 A" 116 110   -2900 A"   3010  
13 A" 781 736   -2274 A"   3010  
14 A" 1011 951   -308 A"   1259  
15 A" 1172 1103   -8 A"   1111  
16 A" 1336 1258   297 A"   961  
17 A" 3241 3051   2288 A"   763  
18 A" 3267 3075   2952 A"   123  
The calculated vibrational frequencies were scaled by 0.9414

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.