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

B3PW91/6-31+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' 188 181   -2779 A'   2960  
2 A' 251 241   -2719 A'   2960  
3 A' 657 631   -815 A'   1446  
4 A' 749 719   -725 A'   1444  
5 A' 1081 1038   -246 A'   1284  
6 A' 1244 1195   -8 A'   1203  
7 A' 1333 1279   227 A'   1052  
8 A' 1488 1429   703 A'   726  
9 A' 1492 1432   802 A'   630  
10 A' 3118 2994   2743 A'   251  
11 A' 3130 3005   2803 A'   202  
12 A" 139 133   -2877 A"   3010  
13 A" 774 743   -2267 A"   3010  
14 A" 990 951   -308 A"   1259  
15 A" 1142 1096   -15 A"   1111  
16 A" 1297 1245   284 A"   961  
17 A" 3183 3056   2293 A"   763  
18 A" 3208 3080   2957 A"   123  
The calculated vibrational frequencies were scaled by 0.9601

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.