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

CCD/Def2TZVPP

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' 199 199   -2761 A'   2960  
2 A' 256 256   -2704 A'   2960  
3 A' 690 690   -756 A'   1446  
4 A' 787 787   -657 A'   1444  
5 A' 1092 1092   -192 A'   1284  
6 A' 1256 1256   53 A'   1203  
7 A' 1350 1350   298 A'   1052  
8 A' 1507 1507   781 A'   726  
9 A' 1514 1514   884 A'   630  
10 A' 3136 3136   2885 A'   251  
11 A' 3147 3147   2945 A'   202  
12 A" 113 113   -2897 A"   3010  
13 A" 771 771   -2239 A"   3010  
14 A" 998 998   -261 A"   1259  
15 A" 1152 1152   41 A"   1111  
16 A" 1318 1318   357 A"   961  
17 A" 3194 3194   2431 A"   763  
18 A" 3219 3219   3096 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.