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

Compare vibrational frequencies in CCCBDB for C4H4N2 (1,3-Diazine)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3078 -4 A1 3082  
2 A1 3049 -4 A1 3053  
3 A1 3041 -8 A1 3049  
4 A1 1437 -135 A1 1572  
5 A1 1234 -231 A1 1465  
6 A1 1019 -136 A1 1155  
7 A1 973 -92 A1 1065  
8 A1 861 -108 A1 969  
9 A1 597 -82 A1 679  
10 A2 881 -79 A2 960  
11 A2 354 -44 A2 398  
12 B1 920 -113 B1 1033  
13 B1 859 -121 B1 980  
14 B1 705 -99 B1 804  
15 B1 687 -32 B1 719  
16 B1 334 -13 B1 347  
17 B2 3050 3 B2 3047  
18 B2 1426 -143 B2 1569  
19 B2 1353 -58 B2 1411  
20 B2 1257 -99 B2 1356  
21 B2 1108 -116 B2 1224  
22 B2 968 -190 B2 1158  
23 B2 863 -208 B2 1071  
24 B2 558 -63 B2 621  
The calculated vibrational frequencies were scaled by 0.8719

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.