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

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

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2944 -24 Ag 2968  
2 Ag 2860 4 Ag 2856  
3 Ag 1487 43 Ag 1444  
4 Ag 1426 29 Ag 1397  
5 Ag 1308 3 Ag 1305  
6 Ag 1142 14 Ag 1128  
7 Ag 1011 -4 Ag 1015  
8 Ag 836 -1 Ag 837  
9 Ag 423 -12 Ag 435  
10 Ag 400 -24 Ag 424  
11 Au 2941 -29 Au 2970  
12 Au 2850 -13 Au 2863  
13 Au 1471 22 Au 1449  
14 Au 1388 19 Au 1369  
15 Au 1266 10 Au 1256  
16 Au 1168 32 Au 1136  
17 Au 1099 13 Au 1086  
18 Au 878 -3 Au 881  
19 Au 240 -48 Au 288  
20 Bg 2941 -27 Bg 2968  
21 Bg 2857 1 Bg 2856  
22 Bg 1466 7 Bg 1459  
23 Bg 1346 11 Bg 1335  
24 Bg 1221 4 Bg 1217  
25 Bg 1160 50 Bg 1110  
26 Bg 854 1 Bg 853  
27 Bg 480 -10 Bg 490  
28 Bu 2944 -26 Bu 2970  
29 Bu 2865 2 Bu 2863  
30 Bu 1481 24 Bu 1457  
31 Bu 1402 24 Bu 1378  
32 Bu 1300 9 Bu 1291  
33 Bu 1046 -6 Bu 1052  
34 Bu 894 5 Bu 889  
35 Bu 603 -7 Bu 610  
36 Bu 260 -14 Bu 274  
The calculated vibrational frequencies were scaled by 0.9026

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.