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

CID/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' 195 183   -2777 A'   2960  
2 A' 244 228   -2732 A'   2960  
3 A' 629 588   -858 A'   1446  
4 A' 716 670   -774 A'   1444  
5 A' 1113 1041   -243 A'   1284  
6 A' 1307 1222   19 A'   1203  
7 A' 1392 1302   250 A'   1052  
8 A' 1565 1463   737 A'   726  
9 A' 1571 1469   839 A'   630  
10 A' 3191 2984   2733 A'   251  
11 A' 3195 2988   2786 A'   202  
12 A" 110 103   -2907 A"   3010  
13 A" 797 746   -2264 A"   3010  
14 A" 1004 939   -320 A"   1259  
15 A" 1175 1099   -12 A"   1111  
16 A" 1362 1274   313 A"   961  
17 A" 3256 3045   2282 A"   763  
18 A" 3278 3066   2943 A"   123  
The calculated vibrational frequencies were scaled by 0.9352

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.