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

B3PW91/6-31G*

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' 193 185   -2775 A'   2960  
2 A' 249 239   -2721 A'   2960  
3 A' 649 621   -825 A'   1446  
4 A' 750 718   -726 A'   1444  
5 A' 1081 1034   -250 A'   1284  
6 A' 1244 1190   -13 A'   1203  
7 A' 1340 1282   230 A'   1052  
8 A' 1508 1442   716 A'   726  
9 A' 1513 1447   817 A'   630  
10 A' 3128 2992   2741 A'   251  
11 A' 3142 3006   2804 A'   202  
12 A" 113 108   -2902 A"   3010  
13 A" 771 738   -2272 A"   3010  
14 A" 983 940   -319 A"   1259  
15 A" 1144 1094   -17 A"   1111  
16 A" 1307 1250   289 A"   961  
17 A" 3190 3052   2289 A"   763  
18 A" 3218 3079   2956 A"   123  
The calculated vibrational frequencies were scaled by 0.9567

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.