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

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

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2994 26 Ag 2968  
2 Ag 2883 27 Ag 2856  
3 Ag 1445 1 Ag 1444  
4 Ag 1362 -35 Ag 1397  
5 Ag 1279 -26 Ag 1305  
6 Ag 1105 -23 Ag 1128  
7 Ag 963 -52 Ag 1015  
8 Ag 798 -39 Ag 837  
9 Ag 423 -12 Ag 435  
10 Ag 396 -28 Ag 424  
11 Au 2993 23 Au 2970  
12 Au 2875 12 Au 2863  
13 Au 1435 -14 Au 1449  
14 Au 1337 -32 Au 1369  
15 Au 1234 -22 Au 1256  
16 Au 1070 -66 Au 1136  
17 Au 1047 -39 Au 1086  
18 Au 851 -30 Au 881  
19 Au 236 -52 Au 288  
20 Bg 2993 25 Bg 2968  
21 Bg 2888 32 Bg 2856  
22 Bg 1436 -23 Bg 1459  
23 Bg 1317 -18 Bg 1335  
24 Bg 1193 -24 Bg 1217  
25 Bg 1051 -59 Bg 1110  
26 Bg 825 -28 Bg 853  
27 Bg 474 -16 Bg 490  
28 Bu 2993 23 Bu 2970  
29 Bu 2893 30 Bu 2863  
30 Bu 1442 -15 Bu 1457  
31 Bu 1362 -16 Bu 1378  
32 Bu 1268 -23 Bu 1291  
33 Bu 1024 -28 Bu 1052  
34 Bu 828 -61 Bu 889  
35 Bu 592 -18 Bu 610  
36 Bu 251 -23 Bu 274  
The calculated vibrational frequencies were scaled by 0.997

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.