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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3105 23 A1 3082  
2 A1 3068 15 A1 3053  
3 A1 3057 8 A1 3049  
4 A1 1461 -111 A1 1572  
5 A1 1245 -220 A1 1465  
6 A1 1034 -121 A1 1155  
7 A1 984 -81 A1 1065  
8 A1 870 -99 A1 969  
9 A1 601 -78 A1 679  
10 A2 878 -82 A2 960  
11 A2 331 -67 A2 398  
12 B1 912 -121 B1 1033  
13 B1 854 -126 B1 980  
14 B1 700 -104 B1 804  
15 B1 681 -38 B1 719  
16 B1 295 -52 B1 347  
17 B2 3070 23 B2 3047  
18 B2 1452 -117 B2 1569  
19 B2 1364 -47 B2 1411  
20 B2 1264 -92 B2 1356  
21 B2 1121 -103 B2 1224  
22 B2 1043 -115 B2 1158  
23 B2 982 -89 B2 1071  
24 B2 564 -57 B2 621  
The calculated vibrational frequencies were scaled by 0.9136

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.