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Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

BLYP/STO-3G

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 3366 3114   51 A1   3063  
2 A1 3322 3073   30 A1   3043  
3 A1 1594 1475   -97 A1   1572  
4 A1 1433 1325   -89 A1   1414  
5 A1 1188 1099   -184 A1   1283  
6 A1 1101 1019   -141 A1   1160  
7 A1 999 924   -139 A1   1063  
8 A1 867 802   -162 A1   964  
9 A1 640 592   -27 A1   619  
10 A2 997 922   -14 A2   936  
11 A2 907 840   -23 A2   863  
12 A2 717 664   -87 A2   751  
13 A2 329 305   -116 A2   421  
14 B1 945 874    B1     760 reassinged to mode 15
15 B1 733 678   -82 B1   760 696 questionable
16 B1 320 296   -74 B1   370  
17 B2 3350 3100   25 B2   3075  
18 B2 3318 3070   27 B2   3043  
19 B2 1578 1460   -105 B2   1565  
20 B2 1422 1316   -128 B2   1444  
21 B2 1240 1147   -92 B2   1239  
22 B2 1058 979   -73 B2   1052  
23 B2 1020 943   -66 B2   1009  
24 B2 608 563   -101 B2   664  
The calculated vibrational frequencies were scaled by 0.9252

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.