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

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

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3064 -18 A1 3082  
2 A1 3024 -29 A1 3053  
3 A1 3021 -28 A1 3049  
4 A1 1529 -43 A1 1572  
5 A1 1303 -162 A1 1465  
6 A1 1058 -97 A1 1155  
7 A1 994 -71 A1 1065  
8 A1 913 -56 A1 969  
9 A1 615 -64 A1 679  
10 A2 932 -28 A2 960  
11 A2 379 -19 A2 398  
12 B1 970 -63 B1 1033  
13 B1 905 -75 B1 980  
14 B1 748 -56 B1 804  
15 B1 698 -21 B1 719  
16 B1 362 15 B1 347  
17 B2 3029 -18 B2 3047  
18 B2 1523 -46 B2 1569  
19 B2 1398 -13 B2 1411  
20 B2 1262 -94 B2 1356  
21 B2 1136 -88 B2 1224  
22 B2 1019 -139 B2 1158  
23 B2 815 -256 B2 1071  
24 B2 572 -49 B2 621  
The calculated vibrational frequencies were scaled by 0.8165

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.