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

CCSD=FULL/TZVP

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' 200 189   -2771 A'   2960  
2 A' 254 240   -2720 A'   2960  
3 A' 669 634   -812 A'   1446  
4 A' 780 739   -705 A'   1444  
5 A' 1095 1038   -246 A'   1284  
6 A' 1280 1213   10 A'   1203  
7 A' 1385 1313   261 A'   1052  
8 A' 1513 1433   707 A'   726  
9 A' 1518 1438   808 A'   630  
10 A' 3146 2981   2730 A'   251  
11 A' 3156 2990   2788 A'   202  
12 A" 118 112   -2898 A"   3010  
13 A" 787 746   -2264 A"   3010  
14 A" 1007 954   -305 A"   1259  
15 A" 1167 1106   -5 A"   1111  
16 A" 1325 1256   295 A"   961  
17 A" 3208 3039   2276 A"   763  
18 A" 3232 3063   2940 A"   123  
The calculated vibrational frequencies were scaled by 0.9475

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.