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

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

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3023 55 Ag 2968  
2 Ag 2914 58 Ag 2856  
3 Ag 1444 -0 Ag 1444  
4 Ag 1352 -45 Ag 1397  
5 Ag 1262 -43 Ag 1305  
6 Ag 1101 -27 Ag 1128  
7 Ag 981 -34 Ag 1015  
8 Ag 777 -60 Ag 837  
9 Ag 410 -25 Ag 435  
10 Ag 373 -51 Ag 424  
11 Au 3020 50 Au 2970  
12 Au 2908 45 Au 2863  
13 Au 1433 -16 Au 1449  
14 Au 1329 -40 Au 1369  
15 Au 1218 -38 Au 1256  
16 Au 1074 -62 Au 1136  
17 Au 1052 -34 Au 1086  
18 Au 855 -26 Au 881  
19 Au 219 -69 Au 288  
20 Bg 3022 54 Bg 2968  
21 Bg 2916 60 Bg 2856  
22 Bg 1432 -27 Bg 1459  
23 Bg 1317 -18 Bg 1335  
24 Bg 1172 -45 Bg 1217  
25 Bg 1054 -56 Bg 1110  
26 Bg 825 -28 Bg 853  
27 Bg 455 -35 Bg 490  
28 Bu 3025 55 Bu 2970  
29 Bu 2921 58 Bu 2863  
30 Bu 1439 -18 Bu 1457  
31 Bu 1357 -21 Bu 1378  
32 Bu 1247 -44 Bu 1291  
33 Bu 1012 -40 Bu 1052  
34 Bu 790 -99 Bu 889  
35 Bu 575 -35 Bu 610  
36 Bu 245 -29 Bu 274  
The calculated vibrational frequencies were scaled by 0.9612

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.