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

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

B1B95/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2981 13 Ag 2968  
2 Ag 2868 12 Ag 2856  
3 Ag 1427 -17 Ag 1444  
4 Ag 1364 -33 Ag 1397  
5 Ag 1280 -25 Ag 1305  
6 Ag 1098 -30 Ag 1128  
7 Ag 1004 -11 Ag 1015  
8 Ag 833 -4 Ag 837  
9 Ag 408 -27 Ag 435  
10 Ag 393 -31 Ag 424  
11 Au 2979 9 Au 2970  
12 Au 2862 -1 Au 2863  
13 Au 1414 -35 Au 1449  
14 Au 1333 -36 Au 1369  
15 Au 1235 -21 Au 1256  
16 Au 1133 -3 Au 1136  
17 Au 1059 -27 Au 1086  
18 Au 872 -9 Au 881  
19 Au 238 -50 Au 288  
20 Bg 2979 11 Bg 2968  
21 Bg 2874 18 Bg 2856  
22 Bg 1413 -46 Bg 1459  
23 Bg 1301 -34 Bg 1335  
24 Bg 1190 -27 Bg 1217  
25 Bg 1122 12 Bg 1110  
26 Bg 828 -25 Bg 853  
27 Bg 462 -28 Bg 490  
28 Bu 2980 10 Bu 2970  
29 Bu 2877 14 Bu 2863  
30 Bu 1420 -37 Bu 1457  
31 Bu 1350 -28 Bu 1378  
32 Bu 1267 -24 Bu 1291  
33 Bu 1027 -25 Bu 1052  
34 Bu 878 -11 Bu 889  
35 Bu 570 -40 Bu 610  
36 Bu 254 -20 Bu 274  
The calculated vibrational frequencies were scaled by 0.9571

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.