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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3043 75 Ag 2968  
2 Ag 2941 85 Ag 2856  
3 Ag 1461 17 Ag 1444  
4 Ag 1362 -35 Ag 1397  
5 Ag 1249 -56 Ag 1305  
6 Ag 1110 -18 Ag 1128  
7 Ag 974 -41 Ag 1015  
8 Ag 753 -84 Ag 837  
9 Ag 397 -38 Ag 435  
10 Ag 379 -45 Ag 424  
11 Au 3038 68 Au 2970  
12 Au 2940 77 Au 2863  
13 Au 1453 4 Au 1449  
14 Au 1339 -30 Au 1369  
15 Au 1206 -50 Au 1256  
16 Au 1075 -61 Au 1136  
17 Au 1038 -48 Au 1086  
18 Au 848 -33 Au 881  
19 Au 228 -60 Au 288  
20 Bg 3046 78 Bg 2968  
21 Bg 2941 85 Bg 2856  
22 Bg 1451 -8 Bg 1459  
23 Bg 1318 -17 Bg 1335  
24 Bg 1158 -59 Bg 1217  
25 Bg 1034 -76 Bg 1110  
26 Bg 822 -31 Bg 853  
27 Bg 445 -45 Bg 490  
28 Bu 3049 79 Bu 2970  
29 Bu 2941 78 Bu 2863  
30 Bu 1456 -1 Bu 1457  
31 Bu 1365 -13 Bu 1378  
32 Bu 1230 -61 Bu 1291  
33 Bu 1005 -47 Bu 1052  
34 Bu 764 -125 Bu 889  
35 Bu 568 -42 Bu 610  
36 Bu 248 -26 Bu 274  
The calculated vibrational frequencies were scaled by 0.9663

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.