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Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

BLYP/3-21G

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 3145 3128   65 A1   3063  
2 A1 3106 3089   46 A1   3043  
3 A1 1540 1532   -40 A1   1572  
4 A1 1394 1386   -28 A1   1414  
5 A1 1188 1182   -101 A1   1283  
6 A1 1091 1085   -75 A1   1160  
7 A1 1007 1001   -62 A1   1063  
8 A1 790 786   -178 A1   964  
9 A1 669 665   46 A1   619  
10 A2 1016 1011   75 A2   936  
11 A2 933 928   65 A2   863  
12 A2 752 748   -3 A2   751  
13 A2 348 346   -75 A2   421  
14 B1 973 968    B1     760 reassinged to mode 15
15 B1 750 746   -14 B1   760 696 questionable
16 B1 354 352   -18 B1   370  
17 B2 3128 3111   36 B2   3075  
18 B2 3103 3086   43 B2   3043  
19 B2 1497 1489   -76 B2   1565  
20 B2 1407 1400   -44 B2   1444  
21 B2 1261 1254   15 B2   1239  
22 B2 1051 1045   -7 B2   1052  
23 B2 1001 996   -13 B2   1009  
24 B2 620 616   -48 B2   664  
The calculated vibrational frequencies were scaled by 0.9945

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.