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

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

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2983 15 Ag 2968  
2 Ag 2894 38 Ag 2856  
3 Ag 1504 60 Ag 1444  
4 Ag 1401 4 Ag 1397  
5 Ag 1294 -11 Ag 1305  
6 Ag 1144 16 Ag 1128  
7 Ag 997 -18 Ag 1015  
8 Ag 810 -27 Ag 837  
9 Ag 411 -24 Ag 435  
10 Ag 379 -45 Ag 424  
11 Au 2979 9 Au 2970  
12 Au 2888 25 Au 2863  
13 Au 1491 42 Au 1449  
14 Au 1375 6 Au 1369  
15 Au 1259 3 Au 1256  
16 Au 1125 -11 Au 1136  
17 Au 1089 3 Au 1086  
18 Au 883 2 Au 881  
19 Au 228 -60 Au 288  
20 Bg 2982 14 Bg 2968  
21 Bg 2894 38 Bg 2856  
22 Bg 1491 32 Bg 1459  
23 Bg 1362 27 Bg 1335  
24 Bg 1213 -4 Bg 1217  
25 Bg 1109 -1 Bg 1110  
26 Bg 852 -1 Bg 853  
27 Bg 478 -12 Bg 490  
28 Bu 2985 15 Bu 2970  
29 Bu 2900 37 Bu 2863  
30 Bu 1501 44 Bu 1457  
31 Bu 1408 30 Bu 1378  
32 Bu 1285 -6 Bu 1291  
33 Bu 1039 -13 Bu 1052  
34 Bu 827 -62 Bu 889  
35 Bu 602 -8 Bu 610  
36 Bu 245 -29 Bu 274  
The calculated vibrational frequencies were scaled by 0.9029

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.