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

M06-2X/STO-3G

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' 3423 3423   463 A'   2960  
2 A' 3416 3416   456 A'   2960  
3 A' 1659 1659   213 A'   1446  
4 A' 1639 1639   195 A'   1444  
5 A' 1457 1457   173 A'   1284  
6 A' 1349 1349   146 A'   1203  
7 A' 1139 1139   87 A'   1052  
8 A' 886 886   160 A'   726  
9 A' 815 815   185 A'   630  
10 A' 265 265   14 A'   251  
11 A' 197 197   -5 A'   202  
12 A" 3546 3546   536 A"   3010  
13 A" 3529 3529   519 A"   3010  
14 A" 1393 1393   134 A"   1259  
15 A" 1226 1226   115 A"   1111  
16 A" 1050 1050   89 A"   961  
17 A" 808 808   45 A"   763  
18 A" 97 97   -26 A"   123  
The calculated vibrational frequencies were scaled by 1

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.