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

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

PBEPBE/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2987 19 Ag 2968  
2 Ag 2862 6 Ag 2856  
3 Ag 1419 -25 Ag 1444  
4 Ag 1355 -42 Ag 1397  
5 Ag 1275 -30 Ag 1305  
6 Ag 1093 -35 Ag 1128  
7 Ag 990 -25 Ag 1015  
8 Ag 825 -12 Ag 837  
9 Ag 420 -15 Ag 435  
10 Ag 400 -24 Ag 424  
11 Au 2985 15 Au 2970  
12 Au 2854 -9 Au 2863  
13 Au 1405 -44 Au 1449  
14 Au 1326 -43 Au 1369  
15 Au 1226 -30 Au 1256  
16 Au 1101 -35 Au 1136  
17 Au 1060 -26 Au 1086  
18 Au 862 -19 Au 881  
19 Au 239 -49 Au 288  
20 Bg 2985 17 Bg 2968  
21 Bg 2867 11 Bg 2856  
22 Bg 1405 -54 Bg 1459  
23 Bg 1294 -41 Bg 1335  
24 Bg 1184 -33 Bg 1217  
25 Bg 1089 -21 Bg 1110  
26 Bg 828 -25 Bg 853  
27 Bg 465 -25 Bg 490  
28 Bu 2986 16 Bu 2970  
29 Bu 2871 8 Bu 2863  
30 Bu 1412 -45 Bu 1457  
31 Bu 1345 -33 Bu 1378  
32 Bu 1265 -26 Bu 1291  
33 Bu 1025 -27 Bu 1052  
34 Bu 865 -24 Bu 889  
35 Bu 575 -35 Bu 610  
36 Bu 258 -16 Bu 274  
The calculated vibrational frequencies were scaled by 0.9897

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.