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

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

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3002 34 Ag 2968  
2 Ag 2903 47 Ag 2856  
3 Ag 1481 37 Ag 1444  
4 Ag 1377 -20 Ag 1397  
5 Ag 1271 -34 Ag 1305  
6 Ag 1096 -32 Ag 1128  
7 Ag 954 -61 Ag 1015  
8 Ag 793 -44 Ag 837  
9 Ag 411 -24 Ag 435  
10 Ag 377 -47 Ag 424  
11 Au 2999 29 Au 2970  
12 Au 2896 33 Au 2863  
13 Au 1467 18 Au 1449  
14 Au 1343 -26 Au 1369  
15 Au 1239 -17 Au 1256  
16 Au 1056 -80 Au 1136  
17 Au 1044 -42 Au 1086  
18 Au 844 -37 Au 881  
19 Au 218 -70 Au 288  
20 Bg 2999 31 Bg 2968  
21 Bg 2906 50 Bg 2856  
22 Bg 1469 10 Bg 1459  
23 Bg 1325 -10 Bg 1335  
24 Bg 1192 -25 Bg 1217  
25 Bg 1040 -70 Bg 1110  
26 Bg 836 -17 Bg 853  
27 Bg 449 -41 Bg 490  
28 Bu 3002 32 Bu 2970  
29 Bu 2912 49 Bu 2863  
30 Bu 1477 20 Bu 1457  
31 Bu 1384 6 Bu 1378  
32 Bu 1264 -27 Bu 1291  
33 Bu 1030 -22 Bu 1052  
34 Bu 801 -88 Bu 889  
35 Bu 565 -45 Bu 610  
36 Bu 251 -23 Bu 274  
The calculated vibrational frequencies were scaled by 0.962

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.