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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

LSDA/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3092 29 A1 3063  
2 A1 3060 17 A1 3043  
3 A1 1583 11 A1 1572  
4 A1 1432 18 A1 1414  
5 A1 1233 -50 A1 1283  
6 A1 1119 -41 A1 1160  
7 A1 1072 9 A1 1063  
8 A1 1016 52 A1 964  
9 A1 656 37 A1 619  
10 A2 983 47 A2 936  
11 A2 903 40 A2 863  
12 A2 770 19 A2 751  
13 A2 341 -80 A2 421  
14 B1 946   B1   760 reassinged to mode 15
15 B1 722 -38 B1 760 696 questionable
16 B1 334 -36 B1 370  
17 B2 3078 3 B2 3075  
18 B2 3056 13 B2 3043  
19 B2 1575 10 B2 1565  
20 B2 1385 -59 B2 1444  
21 B2 1259 20 B2 1239  
22 B2 1053 1 B2 1052  
23 B2 1025 16 B2 1009  
24 B2 609 -55 B2 664  
The calculated vibrational frequencies were scaled by 0.9899

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.