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Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

PBEPBE/6-31+G**

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 3144 3108   45 A1   3063  
2 A1 3120 3084   41 A1   3043  
3 A1 1567 1549   -23 A1   1572  
4 A1 1434 1418   4 A1   1414  
5 A1 1190 1177   -106 A1   1283  
6 A1 1135 1122   -38 A1   1160  
7 A1 1066 1054   -9 A1   1063  
8 A1 985 974   10 A1   964  
9 A1 657 650   31 A1   619  
10 A2 973 962   26 A2   936  
11 A2 906 896   33 A2   863  
12 A2 740 731   -20 A2   751  
13 A2 343 340   -81 A2   421  
14 B1 941 931    B1     760 reassinged to mode 15
15 B1 729 720   -40 B1   760 696 questionable
16 B1 340 336   -34 B1   370  
17 B2 3131 3096   21 B2   3075  
18 B2 3115 3079   36 B2   3043  
19 B2 1559 1541   -24 B2   1565  
20 B2 1387 1371   -73 B2   1444  
21 B2 1269 1255   16 B2   1239  
22 B2 1054 1042   -10 B2   1052  
23 B2 1019 1008   -1 B2   1009  
24 B2 609 602   -62 B2   664  
The calculated vibrational frequencies were scaled by 0.9886

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.