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

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

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2990 22 Ag 2968  
2 Ag 2882 26 Ag 2856  
3 Ag 1455 11 Ag 1444  
4 Ag 1378 -19 Ag 1397  
5 Ag 1288 -17 Ag 1305  
6 Ag 1109 -19 Ag 1128  
7 Ag 1004 -11 Ag 1015  
8 Ag 823 -14 Ag 837  
9 Ag 427 -8 Ag 435  
10 Ag 411 -13 Ag 424  
11 Au 2990 20 Au 2970  
12 Au 2877 14 Au 2863  
13 Au 1440 -9 Au 1449  
14 Au 1345 -24 Au 1369  
15 Au 1239 -17 Au 1256  
16 Au 1130 -6 Au 1136  
17 Au 1070 -16 Au 1086  
18 Au 868 -13 Au 881  
19 Au 239 -49 Au 288  
20 Bg 2991 23 Bg 2968  
21 Bg 2885 29 Bg 2856  
22 Bg 1437 -22 Bg 1459  
23 Bg 1309 -26 Bg 1335  
24 Bg 1200 -17 Bg 1217  
25 Bg 1115 5 Bg 1110  
26 Bg 836 -17 Bg 853  
27 Bg 448 -42 Bg 490  
28 Bu 2991 21 Bu 2970  
29 Bu 2888 25 Bu 2863  
30 Bu 1449 -8 Bu 1457  
31 Bu 1360 -18 Bu 1378  
32 Bu 1276 -15 Bu 1291  
33 Bu 1027 -25 Bu 1052  
34 Bu 872 -17 Bu 889  
35 Bu 587 -23 Bu 610  
36 Bu 274 -0 Bu 274  
The calculated vibrational frequencies were scaled by 0.9471

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.