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

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

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2977 9 Ag 2968  
2 Ag 2866 10 Ag 2856  
3 Ag 1442 -2 Ag 1444  
4 Ag 1373 -24 Ag 1397  
5 Ag 1283 -22 Ag 1305  
6 Ag 1108 -20 Ag 1128  
7 Ag 988 -27 Ag 1015  
8 Ag 822 -15 Ag 837  
9 Ag 424 -11 Ag 435  
10 Ag 397 -27 Ag 424  
11 Au 2975 5 Au 2970  
12 Au 2858 -5 Au 2863  
13 Au 1427 -22 Au 1449  
14 Au 1345 -24 Au 1369  
15 Au 1237 -19 Au 1256  
16 Au 1109 -27 Au 1136  
17 Au 1073 -13 Au 1086  
18 Au 863 -18 Au 881  
19 Au 237 -51 Au 288  
20 Bg 2975 7 Bg 2968  
21 Bg 2869 13 Bg 2856  
22 Bg 1426 -33 Bg 1459  
23 Bg 1315 -20 Bg 1335  
24 Bg 1196 -21 Bg 1217  
25 Bg 1101 -9 Bg 1110  
26 Bg 834 -19 Bg 853  
27 Bg 471 -19 Bg 490  
28 Bu 2976 6 Bu 2970  
29 Bu 2875 12 Bu 2863  
30 Bu 1436 -21 Bu 1457  
31 Bu 1365 -13 Bu 1378  
32 Bu 1275 -16 Bu 1291  
33 Bu 1030 -22 Bu 1052  
34 Bu 863 -26 Bu 889  
35 Bu 587 -23 Bu 610  
36 Bu 256 -18 Bu 274  
The calculated vibrational frequencies were scaled by 0.965

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.