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

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 A1 3252 3081   9 A1   3072  
2 A1 3236 3066   -6 A1   3072  
3 A1 1646 1560   -16 A1   1576  
4 A1 1525 1445   -13 A1   1458  
5 A1 1267 1201   -75 A1   1276  
6 A1 1194 1131   -24 A1   1155  
7 A1 1176 1114   -16 A1   1130  
8 A1 1072 1016   -24 A1   1040  
9 A1 679 643   -17 A1   660  
10 A1 488 463   -17 A1   480  
11 A1 206 195   -7 A1   202  
12 A2 777 737   -238 A2   975  
13 A2 735 697   -153 A2   850  
14 A2 310 293   -402 A2   695  
15 A2 112 106   -398 A2   504  
16 A2 1482i 1404i   -1556 A2   152  
17 B1 737 698   -242 B1   940  
18 B1 714 677   -71 B1   748  
19 B1 310 294   -141 B1   435  
20 B1 200 189   -50 B1   239  
21 B2 3247 3076   4 B2   3072  
22 B2 3222 3053   -19 B2   3072  
23 B2 1659 1572   -4 B2   1576  
24 B2 1487 1409   -29 B2   1438  
25 B2 1301 1233   -19 B2   1252  
26 B2 1170 1109   -21 B2   1130  
27 B2 1045 990   -48 B2   1038  
28 B2 759 720   -20 B2   740  
29 B2 432 409   -18 B2   427  
30 B2 339 322   -14 B2   336  
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.