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

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

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3000 32 Ag 2968  
2 Ag 2866 10 Ag 2856  
3 Ag 1436 -8 Ag 1444  
4 Ag 1362 -35 Ag 1397  
5 Ag 1264 -41 Ag 1305  
6 Ag 1086 -42 Ag 1128  
7 Ag 995 -20 Ag 1015  
8 Ag 836 -1 Ag 837  
9 Ag 425 -10 Ag 435  
10 Ag 395 -29 Ag 424  
11 Au 2997 27 Au 2970  
12 Au 2863 0 Au 2863  
13 Au 1417 -32 Au 1449  
14 Au 1322 -47 Au 1369  
15 Au 1236 -20 Au 1256  
16 Au 1097 -39 Au 1136  
17 Au 1046 -40 Au 1086  
18 Au 871 -10 Au 881  
19 Au 231 -57 Au 288  
20 Bg 2996 28 Bg 2968  
21 Bg 2877 21 Bg 2856  
22 Bg 1422 -37 Bg 1459  
23 Bg 1304 -31 Bg 1335  
24 Bg 1187 -30 Bg 1217  
25 Bg 1073 -37 Bg 1110  
26 Bg 837 -16 Bg 853  
27 Bg 445 -45 Bg 490  
28 Bu 2997 27 Bu 2970  
29 Bu 2878 15 Bu 2863  
30 Bu 1430 -27 Bu 1457  
31 Bu 1360 -18 Bu 1378  
32 Bu 1258 -33 Bu 1291  
33 Bu 1041 -11 Bu 1052  
34 Bu 839 -50 Bu 889  
35 Bu 558 -52 Bu 610  
36 Bu 268 -6 Bu 274  
The calculated vibrational frequencies were scaled by 0.9836

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.