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

Compare vibrational frequencies in CCCBDB for C4H8O2 (1,4-Dioxane)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2968 Ag 2968  
2   -2856 Ag 2856  
3   -1444 Ag 1444  
4   -1397 Ag 1397  
5   -1305 Ag 1305  
6   -1128 Ag 1128  
7   -1015 Ag 1015  
8   -837 Ag 837  
9   -435 Ag 435  
10   -424 Ag 424  
11   -2970 Au 2970  
12   -2863 Au 2863  
13   -1449 Au 1449  
14   -1369 Au 1369  
15   -1256 Au 1256  
16   -1136 Au 1136  
17   -1086 Au 1086  
18   -881 Au 881  
19   -288 Au 288  
20   -2968 Bg 2968  
21   -2856 Bg 2856  
22   -1459 Bg 1459  
23   -1335 Bg 1335  
24   -1217 Bg 1217  
25   -1110 Bg 1110  
26   -853 Bg 853  
27   -490 Bg 490  
28   -2970 Bu 2970  
29   -2863 Bu 2863  
30   -1457 Bu 1457  
31   -1378 Bu 1378  
32   -1291 Bu 1291  
33   -1052 Bu 1052  
34   -889 Bu 889  
35   -610 Bu 610  
36   -274 Bu 274  
The calculated vibrational frequencies were scaled by 0.974

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.