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

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

BLYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2992 24 Ag 2968  
2 Ag 2876 20 Ag 2856  
3 Ag 1451 7 Ag 1444  
4 Ag 1374 -23 Ag 1397  
5 Ag 1281 -24 Ag 1305  
6 Ag 1106 -22 Ag 1128  
7 Ag 964 -51 Ag 1015  
8 Ag 804 -33 Ag 837  
9 Ag 424 -11 Ag 435  
10 Ag 401 -23 Ag 424  
11 Au 2991 21 Au 2970  
12 Au 2868 5 Au 2863  
13 Au 1438 -11 Au 1449  
14 Au 1345 -24 Au 1369  
15 Au 1235 -21 Au 1256  
16 Au 1073 -63 Au 1136  
17 Au 1062 -24 Au 1086  
18 Au 851 -30 Au 881  
19 Au 239 -49 Au 288  
20 Bg 2991 23 Bg 2968  
21 Bg 2879 23 Bg 2856  
22 Bg 1437 -22 Bg 1459  
23 Bg 1313 -22 Bg 1335  
24 Bg 1193 -24 Bg 1217  
25 Bg 1062 -48 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 470 -20 Bg 490  
28 Bu 2991 21 Bu 2970  
29 Bu 2885 22 Bu 2863  
30 Bu 1446 -11 Bu 1457  
31 Bu 1367 -11 Bu 1378  
32 Bu 1272 -19 Bu 1291  
33 Bu 1026 -26 Bu 1052  
34 Bu 838 -51 Bu 889  
35 Bu 588 -22 Bu 610  
36 Bu 258 -16 Bu 274  
The calculated vibrational frequencies were scaled by 0.9923

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.