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

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

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3019 51 Ag 2968  
2 Ag 2877 21 Ag 2856  
3 Ag 1415 -29 Ag 1444  
4 Ag 1312 -85 Ag 1397  
5 Ag 1221 -84 Ag 1305  
6 Ag 1036 -92 Ag 1128  
7 Ag 954 -61 Ag 1015  
8 Ag 796 -41 Ag 837  
9 Ag 420 -15 Ag 435  
10 Ag 359 -65 Ag 424  
11 Au 3019 49 Au 2970  
12 Au 2880 17 Au 2863  
13 Au 1412 -37 Au 1449  
14 Au 1282 -87 Au 1369  
15 Au 1165 -91 Au 1256  
16 Au 1067 -69 Au 1136  
17 Au 1002 -84 Au 1086  
18 Au 832 -49 Au 881  
19 Au 206 -82 Au 288  
20 Bg 3021 53 Bg 2968  
21 Bg 2887 31 Bg 2856  
22 Bg 1412 -47 Bg 1459  
23 Bg 1242 -93 Bg 1335  
24 Bg 1132 -85 Bg 1217  
25 Bg 1067 -43 Bg 1110  
26 Bg 807 -46 Bg 853  
27 Bg 419 -71 Bg 490  
28 Bu 3021 51 Bu 2970  
29 Bu 2886 23 Bu 2863  
30 Bu 1411 -46 Bu 1457  
31 Bu 1313 -65 Bu 1378  
32 Bu 1201 -90 Bu 1291  
33 Bu 983 -69 Bu 1052  
34 Bu 851 -38 Bu 889  
35 Bu 529 -81 Bu 610  
36 Bu 256 -18 Bu 274  
The calculated vibrational frequencies were scaled by 0.8955

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.