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

PM3

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 3077 2997   -75 A1   3072  
2 A1 3059 2979   -93 A1   3072  
3 A1 1772 1726   150 A1   1576  
4 A1 1540 1500   42 A1   1458  
5 A1 1313 1278   2 A1   1276  
6 A1 1275 1242   87 A1   1155  
7 A1 1148 1118   -12 A1   1130  
8 A1 1078 1050   10 A1   1040  
9 A1 683 665   5 A1   660  
10 A1 474 462   -18 A1   480  
11 A1 176 171   -31 A1   202  
12 A2 1011 985   10 A2   975  
13 A2 890 867   17 A2   850  
14 A2 703 684   -11 A2   695  
15 A2 472 460   -44 A2   504  
16 A2 123 120   -32 A2   152  
17 B1 962 937   -3 B1   940  
18 B1 777 756   8 B1   748  
19 B1 411 400   -35 B1   435  
20 B1 222 216   -23 B1   239  
21 B2 3067 2987   -85 B2   3072  
22 B2 3054 2975   -97 B2   3072  
23 B2 1773 1727   151 B2   1576  
24 B2 1526 1487   49 B2   1438  
25 B2 1186 1155   -97 B2   1252  
26 B2 1123 1094   -36 B2   1130  
27 B2 1018 991   -47 B2   1038  
28 B2 730 711   -29 B2   740  
29 B2 411 400   -27 B2   427  
30 B2 331 323   -13 B2   336  
The calculated vibrational frequencies were scaled by 0.974

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.