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

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

HF/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2934 -34 Ag 2968  
2 Ag 2847 -9 Ag 2856  
3 Ag 1482 38 Ag 1444  
4 Ag 1423 26 Ag 1397  
5 Ag 1309 4 Ag 1305  
6 Ag 1141 13 Ag 1128  
7 Ag 1010 -5 Ag 1015  
8 Ag 835 -2 Ag 837  
9 Ag 426 -9 Ag 435  
10 Ag 397 -27 Ag 424  
11 Au 2930 -40 Au 2970  
12 Au 2838 -25 Au 2863  
13 Au 1466 17 Au 1449  
14 Au 1387 18 Au 1369  
15 Au 1266 10 Au 1256  
16 Au 1167 31 Au 1136  
17 Au 1098 12 Au 1086  
18 Au 874 -7 Au 881  
19 Au 237 -51 Au 288  
20 Bg 2930 -38 Bg 2968  
21 Bg 2845 -11 Bg 2856  
22 Bg 1461 2 Bg 1459  
23 Bg 1345 10 Bg 1335  
24 Bg 1222 5 Bg 1217  
25 Bg 1159 49 Bg 1110  
26 Bg 851 -2 Bg 853  
27 Bg 479 -11 Bg 490  
28 Bu 2933 -37 Bu 2970  
29 Bu 2854 -9 Bu 2863  
30 Bu 1476 19 Bu 1457  
31 Bu 1400 22 Bu 1378  
32 Bu 1301 10 Bu 1291  
33 Bu 1046 -6 Bu 1052  
34 Bu 894 5 Bu 889  
35 Bu 600 -10 Bu 610  
36 Bu 258 -16 Bu 274  
The calculated vibrational frequencies were scaled by 0.9055

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.