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

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

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3000 32 Ag 2968  
2 Ag 2911 55 Ag 2856  
3 Ag 1490 46 Ag 1444  
4 Ag 1393 -4 Ag 1397  
5 Ag 1285 -20 Ag 1305  
6 Ag 1137 9 Ag 1128  
7 Ag 1001 -14 Ag 1015  
8 Ag 799 -38 Ag 837  
9 Ag 408 -27 Ag 435  
10 Ag 370 -54 Ag 424  
11 Au 2995 25 Au 2970  
12 Au 2904 41 Au 2863  
13 Au 1479 30 Au 1449  
14 Au 1367 -2 Au 1369  
15 Au 1246 -10 Au 1256  
16 Au 1130 -6 Au 1136  
17 Au 1087 1 Au 1086  
18 Au 875 -6 Au 881  
19 Au 223 -65 Au 288  
20 Bg 2998 30 Bg 2968  
21 Bg 2907 51 Bg 2856  
22 Bg 1477 18 Bg 1459  
23 Bg 1349 14 Bg 1335  
24 Bg 1201 -16 Bg 1217  
25 Bg 1111 1 Bg 1110  
26 Bg 846 -7 Bg 853  
27 Bg 471 -19 Bg 490  
28 Bu 3001 31 Bu 2970  
29 Bu 2912 49 Bu 2863  
30 Bu 1486 29 Bu 1457  
31 Bu 1393 15 Bu 1378  
32 Bu 1273 -18 Bu 1291  
33 Bu 1027 -25 Bu 1052  
34 Bu 826 -63 Bu 889  
35 Bu 595 -15 Bu 610  
36 Bu 242 -32 Bu 274  
The calculated vibrational frequencies were scaled by 0.9004

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.