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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyridazine)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3114 51 A1 3063  
2 A1 3090 47 A1 3043  
3 A1 1495 -77 A1 1572  
4 A1 1363 -51 A1 1414  
5 A1 1145 -138 A1 1283  
6 A1 1098 -62 A1 1160  
7 A1 986 -77 A1 1063  
8 A1 821 -143 A1 964  
9 A1 634 15 A1 619  
10 A2 868 -68 A2 936  
11 A2 816 -47 A2 863  
12 A2 706 -45 A2 751  
13 A2 341 -80 A2 421  
14 B1 852   B1   760 reassinged to mode 15
15 B1 702 -58 B1 760 696 questionable
16 B1 348 -22 B1 370  
17 B2 3102 27 B2 3075  
18 B2 3075 32 B2 3043  
19 B2 1473 -92 B2 1565  
20 B2 1358 -86 B2 1444  
21 B2 1213 -26 B2 1239  
22 B2 1034 -18 B2 1052  
23 B2 983 -26 B2 1009  
24 B2 592 -72 B2 664  
The calculated vibrational frequencies were scaled by 0.9631

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.