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Compare vibrational frequencies in CCCBDB for C6H4Cl2 (1,3-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 3267 3097           
2 A1 3262 3093   22 A1   3071  
3 A1 3234 3065   -6 A1   3071  
4 A1 1659 1572   -5 A1   1577  
5 A1 1474 1397   -15 A1   1412  
6 A1 1170 1109   -15 A1   1124  
7 A1 1118 1060   -13 A1   1073  
8 A1 1015 962   -35 A1   997  
9 A1 683 648   -15 A1   663  
10 A1 407 386   -12 A1   398  
11 A1 198 187   -11 A1   198  
12 A2 761 721   -171 A2   892  
13 A2 373 353   -179 A2   532  
14 A2 171 162   -50 A2   212  
15 B1 786 745   -219 B1   964  
16 B1 754 715   -152 B1   867  
17 B1 703 666   -107 B1   773  
18 B1 281 266   -406 B1   672  
19 B1 154 146   -287 B1   433  
20 B1 1376i 1304i   -1479 B1   175  
21 B2 3257 3088   -7 B2   3095  
22 B2 1663 1577   -0 B2   1577  
23 B2 1529 1449   -13 B2   1462  
24 B2 1338 1269   -20 B2   1289  
25 B2 1270 1203   -55 B2   1258  
26 B2 1202 1140   -21 B2   1161  
27 B2 1132 1073   -7 B2   1080  
28 B2 814 771   -13 B2   784  
29 B2 437 415   -14 B2   429  
30 B2 370 350   -15 B2   365  
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.