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

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

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3025 57 Ag 2968  
2 Ag 2904 48 Ag 2856  
3 Ag 1452 8 Ag 1444  
4 Ag 1357 -40 Ag 1397  
5 Ag 1264 -41 Ag 1305  
6 Ag 1099 -29 Ag 1128  
7 Ag 981 -34 Ag 1015  
8 Ag 786 -51 Ag 837  
9 Ag 413 -22 Ag 435  
10 Ag 390 -34 Ag 424  
11 Au 3022 52 Au 2970  
12 Au 2899 36 Au 2863  
13 Au 1441 -8 Au 1449  
14 Au 1329 -40 Au 1369  
15 Au 1226 -30 Au 1256  
16 Au 1065 -71 Au 1136  
17 Au 1036 -50 Au 1086  
18 Au 858 -23 Au 881  
19 Au 232 -56 Au 288  
20 Bg 3023 55 Bg 2968  
21 Bg 2909 53 Bg 2856  
22 Bg 1444 -15 Bg 1459  
23 Bg 1314 -21 Bg 1335  
24 Bg 1175 -42 Bg 1217  
25 Bg 1026 -84 Bg 1110  
26 Bg 823 -30 Bg 853  
27 Bg 454 -36 Bg 490  
28 Bu 3025 55 Bu 2970  
29 Bu 2913 50 Bu 2863  
30 Bu 1450 -7 Bu 1457  
31 Bu 1360 -18 Bu 1378  
32 Bu 1251 -40 Bu 1291  
33 Bu 1021 -31 Bu 1052  
34 Bu 789 -100 Bu 889  
35 Bu 576 -34 Bu 610  
36 Bu 252 -22 Bu 274  
The calculated vibrational frequencies were scaled by 0.9862

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.