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Compare vibrational frequencies in CCCBDB for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

BLYP/3-21G

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 Ag 3075 3058   101 Ag   2957  
2 Ag 1499 1491   46 Ag   1445  
3 Ag 1269 1262   -42 Ag   1304  
4 Ag 1023 1018   -34 Ag   1052  
5 Ag 628 624   -130 Ag   754  
6 Ag 266 265   -35 Ag   300  
7 Au 3168 3150   145 Au   3005  
8 Au 1091 1085   -38 Au   1123  
9 Au 775 771   -2 Au   773  
10 Au 108 108   -15 Au   123  
11 Bg 3142 3125   120 Bg   3005  
12 Bg 1284 1277   13 Bg   1264  
13 Bg 936 931   -58 Bg   989  
14 Bu 3084 3067   84 Bu   2983  
15 Bu 1500 1492   31 Bu   1461  
16 Bu 1211 1205   -27 Bu   1232  
17 Bu 602 599   -129 Bu   728  
18 Bu 195 194   -28 Bu   222  
The calculated vibrational frequencies were scaled by 0.9945

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.