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

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

B3LYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2980 12 Ag 2968  
2 Ag 2872 16 Ag 2856  
3 Ag 1448 4 Ag 1444  
4 Ag 1378 -19 Ag 1397  
5 Ag 1282 -23 Ag 1305  
6 Ag 1108 -20 Ag 1128  
7 Ag 983 -32 Ag 1015  
8 Ag 818 -19 Ag 837  
9 Ag 422 -13 Ag 435  
10 Ag 400 -24 Ag 424  
11 Au 2978 8 Au 2970  
12 Au 2864 1 Au 2863  
13 Au 1434 -15 Au 1449  
14 Au 1346 -23 Au 1369  
15 Au 1237 -19 Au 1256  
16 Au 1106 -30 Au 1136  
17 Au 1072 -14 Au 1086  
18 Au 861 -20 Au 881  
19 Au 239 -49 Au 288  
20 Bg 2978 10 Bg 2968  
21 Bg 2874 18 Bg 2856  
22 Bg 1432 -27 Bg 1459  
23 Bg 1312 -23 Bg 1335  
24 Bg 1194 -23 Bg 1217  
25 Bg 1099 -11 Bg 1110  
26 Bg 835 -18 Bg 853  
27 Bg 470 -20 Bg 490  
28 Bu 2979 9 Bu 2970  
29 Bu 2880 17 Bu 2863  
30 Bu 1443 -14 Bu 1457  
31 Bu 1365 -13 Bu 1378  
32 Bu 1272 -19 Bu 1291  
33 Bu 1028 -24 Bu 1052  
34 Bu 859 -30 Bu 889  
35 Bu 587 -23 Bu 610  
36 Bu 258 -16 Bu 274  
The calculated vibrational frequencies were scaled by 0.9608

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.