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

MP2/aug-cc-pVDZ

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 3241 3108   36 A1   3072  
2 A1 3225 3093   21 A1   3072  
3 A1 1600 1535   -41 A1   1576  
4 A1 1476 1415   -43 A1   1458  
5 A1 1451 1392   116 A1   1276  
6 A1 1168 1121   -34 A1   1155  
7 A1 1155 1108   -22 A1   1130  
8 A1 1047 1004   -36 A1   1040  
9 A1 659 632   -28 A1   660  
10 A1 479 460   -20 A1   480  
11 A1 199 191   -11 A1   202  
12 A2 917 880   -95 A2   975  
13 A2 834 800   -50 A2   850  
14 A2 544 522   -173 A2   695  
15 A2 493 473   -31 A2   504  
16 A2 134 128   -24 A2   152  
17 B1 918 880   -60 B1   940  
18 B1 751 721   -27 B1   748  
19 B1 429 411   -24 B1   435  
20 B1 231 221   -18 B1   239  
21 B2 3234 3102   30 B2   3072  
22 B2 3214 3082   10 B2   3072  
23 B2 1600 1535   -41 B2   1576  
24 B2 1416 1358   -80 B2   1438  
25 B2 1250 1198   -54 B2   1252  
26 B2 1135 1088   -42 B2   1130  
27 B2 1017 976   -62 B2   1038  
28 B2 743 712   -28 B2   740  
29 B2 421 404   -23 B2   427  
30 B2 332 318   -18 B2   336  
The calculated vibrational frequencies were scaled by 0.959

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.