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

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

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2986 18 Ag 2968  
2 Ag 2873 17 Ag 2856  
3 Ag 1442 -2 Ag 1444  
4 Ag 1372 -25 Ag 1397  
5 Ag 1285 -20 Ag 1305  
6 Ag 1106 -22 Ag 1128  
7 Ag 982 -33 Ag 1015  
8 Ag 814 -23 Ag 837  
9 Ag 422 -13 Ag 435  
10 Ag 400 -24 Ag 424  
11 Au 2984 14 Au 2970  
12 Au 2866 3 Au 2863  
13 Au 1430 -19 Au 1449  
14 Au 1342 -27 Au 1369  
15 Au 1238 -18 Au 1256  
16 Au 1097 -39 Au 1136  
17 Au 1068 -18 Au 1086  
18 Au 861 -20 Au 881  
19 Au 234 -54 Au 288  
20 Bg 2984 16 Bg 2968  
21 Bg 2877 21 Bg 2856  
22 Bg 1428 -31 Bg 1459  
23 Bg 1312 -23 Bg 1335  
24 Bg 1197 -20 Bg 1217  
25 Bg 1090 -20 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 469 -21 Bg 490  
28 Bu 2985 15 Bu 2970  
29 Bu 2883 20 Bu 2863  
30 Bu 1437 -20 Bu 1457  
31 Bu 1361 -17 Bu 1378  
32 Bu 1274 -17 Bu 1291  
33 Bu 1028 -24 Bu 1052  
34 Bu 855 -34 Bu 889  
35 Bu 590 -20 Bu 610  
36 Bu 256 -18 Bu 274  
The calculated vibrational frequencies were scaled by 0.9668

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.