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

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

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2954 -14 Ag 2968  
2 Ag 2863 7 Ag 2856  
3 Ag 1492 48 Ag 1444  
4 Ag 1431 34 Ag 1397  
5 Ag 1318 13 Ag 1305  
6 Ag 1145 17 Ag 1128  
7 Ag 1010 -5 Ag 1015  
8 Ag 833 -4 Ag 837  
9 Ag 424 -11 Ag 435  
10 Ag 401 -23 Ag 424  
11 Au 2950 -20 Au 2970  
12 Au 2853 -10 Au 2863  
13 Au 1477 28 Au 1449  
14 Au 1393 24 Au 1369  
15 Au 1273 17 Au 1256  
16 Au 1166 30 Au 1136  
17 Au 1103 17 Au 1086  
18 Au 876 -5 Au 881  
19 Au 236 -52 Au 288  
20 Bg 2950 -18 Bg 2968  
21 Bg 2861 5 Bg 2856  
22 Bg 1472 13 Bg 1459  
23 Bg 1351 16 Bg 1335  
24 Bg 1231 14 Bg 1217  
25 Bg 1158 48 Bg 1110  
26 Bg 854 1 Bg 853  
27 Bg 479 -11 Bg 490  
28 Bu 2952 -18 Bu 2970  
29 Bu 2870 7 Bu 2863  
30 Bu 1486 29 Bu 1457  
31 Bu 1406 28 Bu 1378  
32 Bu 1310 19 Bu 1291  
33 Bu 1048 -4 Bu 1052  
34 Bu 895 6 Bu 889  
35 Bu 604 -6 Bu 610  
36 Bu 260 -14 Bu 274  
The calculated vibrational frequencies were scaled by 0.9044

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.