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

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

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2967 -1 Ag 2968  
2 Ag 2891 35 Ag 2856  
3 Ag 1480 36 Ag 1444  
4 Ag 1424 27 Ag 1397  
5 Ag 1297 -8 Ag 1305  
6 Ag 1130 2 Ag 1128  
7 Ag 1007 -8 Ag 1015  
8 Ag 824 -13 Ag 837  
9 Ag 420 -15 Ag 435  
10 Ag 396 -28 Ag 424  
11 Au 2960 -10 Au 2970  
12 Au 2884 21 Au 2863  
13 Au 1466 17 Au 1449  
14 Au 1387 18 Au 1369  
15 Au 1250 -6 Au 1256  
16 Au 1161 25 Au 1136  
17 Au 1087 1 Au 1086  
18 Au 870 -11 Au 881  
19 Au 236 -52 Au 288  
20 Bg 2964 -4 Bg 2968  
21 Bg 2886 30 Bg 2856  
22 Bg 1457 -2 Bg 1459  
23 Bg 1332 -3 Bg 1335  
24 Bg 1208 -9 Bg 1217  
25 Bg 1149 39 Bg 1110  
26 Bg 845 -8 Bg 853  
27 Bg 469 -21 Bg 490  
28 Bu 2969 -1 Bu 2970  
29 Bu 2893 30 Bu 2863  
30 Bu 1472 15 Bu 1457  
31 Bu 1388 10 Bu 1378  
32 Bu 1287 -4 Bu 1291  
33 Bu 1032 -20 Bu 1052  
34 Bu 891 2 Bu 889  
35 Bu 591 -19 Bu 610  
36 Bu 261 -13 Bu 274  
The calculated vibrational frequencies were scaled by 0.898

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.