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

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

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3008 40 Ag 2968  
2 Ag 2903 47 Ag 2856  
3 Ag 1464 20 Ag 1444  
4 Ag 1367 -30 Ag 1397  
5 Ag 1269 -36 Ag 1305  
6 Ag 1087 -41 Ag 1128  
7 Ag 969 -46 Ag 1015  
8 Ag 810 -27 Ag 837  
9 Ag 403 -32 Ag 435  
10 Ag 371 -53 Ag 424  
11 Au 3004 34 Au 2970  
12 Au 2899 36 Au 2863  
13 Au 1448 -1 Au 1449  
14 Au 1333 -36 Au 1369  
15 Au 1234 -22 Au 1256  
16 Au 1070 -66 Au 1136  
17 Au 1045 -41 Au 1086  
18 Au 855 -26 Au 881  
19 Au 219 -69 Au 288  
20 Bg 3005 37 Bg 2968  
21 Bg 2909 53 Bg 2856  
22 Bg 1450 -9 Bg 1459  
23 Bg 1315 -20 Bg 1335  
24 Bg 1187 -30 Bg 1217  
25 Bg 1055 -55 Bg 1110  
26 Bg 834 -19 Bg 853  
27 Bg 435 -55 Bg 490  
28 Bu 3007 37 Bu 2970  
29 Bu 2912 49 Bu 2863  
30 Bu 1459 2 Bu 1457  
31 Bu 1373 -5 Bu 1378  
32 Bu 1259 -32 Bu 1291  
33 Bu 1026 -26 Bu 1052  
34 Bu 814 -75 Bu 889  
35 Bu 550 -60 Bu 610  
36 Bu 256 -18 Bu 274  
The calculated vibrational frequencies were scaled by 0.9567

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.