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

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

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

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2986 18 Ag 2968  
2 Ag 2870 14 Ag 2856  
3 Ag 1440 -4 Ag 1444  
4 Ag 1367 -30 Ag 1397  
5 Ag 1279 -26 Ag 1305  
6 Ag 1104 -24 Ag 1128  
7 Ag 968 -47 Ag 1015  
8 Ag 806 -31 Ag 837  
9 Ag 424 -11 Ag 435  
10 Ag 397 -27 Ag 424  
11 Au 2985 15 Au 2970  
12 Au 2861 -2 Au 2863  
13 Au 1427 -22 Au 1449  
14 Au 1340 -29 Au 1369  
15 Au 1232 -24 Au 1256  
16 Au 1072 -64 Au 1136  
17 Au 1063 -23 Au 1086  
18 Au 852 -29 Au 881  
19 Au 235 -53 Au 288  
20 Bg 2984 16 Bg 2968  
21 Bg 2873 17 Bg 2856  
22 Bg 1427 -32 Bg 1459  
23 Bg 1314 -21 Bg 1335  
24 Bg 1191 -26 Bg 1217  
25 Bg 1061 -49 Bg 1110  
26 Bg 829 -24 Bg 853  
27 Bg 470 -20 Bg 490  
28 Bu 2985 15 Bu 2970  
29 Bu 2879 16 Bu 2863  
30 Bu 1434 -23 Bu 1457  
31 Bu 1364 -14 Bu 1378  
32 Bu 1271 -20 Bu 1291  
33 Bu 1026 -26 Bu 1052  
34 Bu 839 -50 Bu 889  
35 Bu 585 -25 Bu 610  
36 Bu 256 -18 Bu 274  
The calculated vibrational frequencies were scaled by 0.9945

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.