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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3013 45 Ag 2968  
2 Ag 2903 47 Ag 2856  
3 Ag 1459 15 Ag 1444  
4 Ag 1366 -31 Ag 1397  
5 Ag 1269 -36 Ag 1305  
6 Ag 1106 -22 Ag 1128  
7 Ag 983 -32 Ag 1015  
8 Ag 782 -55 Ag 837  
9 Ag 409 -26 Ag 435  
10 Ag 378 -46 Ag 424  
11 Au 3010 40 Au 2970  
12 Au 2895 32 Au 2863  
13 Au 1448 -1 Au 1449  
14 Au 1342 -27 Au 1369  
15 Au 1225 -31 Au 1256  
16 Au 1079 -57 Au 1136  
17 Au 1058 -28 Au 1086  
18 Au 859 -22 Au 881  
19 Au 220 -68 Au 288  
20 Bg 3012 44 Bg 2968  
21 Bg 2902 46 Bg 2856  
22 Bg 1448 -11 Bg 1459  
23 Bg 1326 -9 Bg 1335  
24 Bg 1182 -35 Bg 1217  
25 Bg 1057 -53 Bg 1110  
26 Bg 827 -26 Bg 853  
27 Bg 447 -43 Bg 490  
28 Bu 3015 45 Bu 2970  
29 Bu 2908 45 Bu 2863  
30 Bu 1455 -2 Bu 1457  
31 Bu 1369 -9 Bu 1378  
32 Bu 1259 -32 Bu 1291  
33 Bu 1015 -37 Bu 1052  
34 Bu 799 -90 Bu 889  
35 Bu 579 -31 Bu 610  
36 Bu 245 -29 Bu 274  
The calculated vibrational frequencies were scaled by 0.9745

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.