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Compare vibrational frequencies in CCCBDB for C6H4Cl2 (1,2-dichlorobenzene)

CCD/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 A1 3259 3090   18 A1   3072  
2 A1 3243 3074   2 A1   3072  
3 A1 1652 1566   -10 A1   1576  
4 A1 1529 1449   -9 A1   1458  
5 A1 1277 1210   -66 A1   1276  
6 A1 1196 1134   -21 A1   1155  
7 A1 1179 1118   -12 A1   1130  
8 A1 1075 1019   -21 A1   1040  
9 A1 680 645   -15 A1   660  
10 A1 489 464   -16 A1   480  
11 A1 206 195   -7 A1   202  
12 A2 770 730   -245 A2   975  
13 A2 726 688   -162 A2   850  
14 A2 270 256   -439 A2   695  
15 A2 104 98   -406 A2   504  
16 A2 1537i 1457i   -1609 A2   152  
17 B1 727 689   -251 B1   940  
18 B1 700 664   -84 B1   748  
19 B1 284 269   -166 B1   435  
20 B1 186 177   -62 B1   239  
21 B2 3254 3085   13 B2   3072  
22 B2 3230 3062   -10 B2   3072  
23 B2 1665 1579   3 B2   1576  
24 B2 1490 1413   -25 B2   1438  
25 B2 1302 1234   -18 B2   1252  
26 B2 1173 1112   -18 B2   1130  
27 B2 1049 994   -44 B2   1038  
28 B2 762 723   -17 B2   740  
29 B2 432 409   -18 B2   427  
30 B2 340 322   -14 B2   336  
The calculated vibrational frequencies were scaled by 0.948

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.