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

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

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3014 46 Ag 2968  
2 Ag 2922 66 Ag 2856  
3 Ag 1511 67 Ag 1444  
4 Ag 1390 -7 Ag 1397  
5 Ag 1278 -27 Ag 1305  
6 Ag 1113 -15 Ag 1128  
7 Ag 952 -63 Ag 1015  
8 Ag 786 -51 Ag 837  
9 Ag 413 -22 Ag 435  
10 Ag 376 -48 Ag 424  
11 Au 3011 41 Au 2970  
12 Au 2920 57 Au 2863  
13 Au 1496 47 Au 1449  
14 Au 1359 -10 Au 1369  
15 Au 1244 -12 Au 1256  
16 Au 1075 -61 Au 1136  
17 Au 1046 -40 Au 1086  
18 Au 843 -38 Au 881  
19 Au 225 -63 Au 288  
20 Bg 3014 46 Bg 2968  
21 Bg 2926 70 Bg 2856  
22 Bg 1497 38 Bg 1459  
23 Bg 1343 8 Bg 1335  
24 Bg 1199 -18 Bg 1217  
25 Bg 1049 -61 Bg 1110  
26 Bg 844 -9 Bg 853  
27 Bg 442 -48 Bg 490  
28 Bu 3016 46 Bu 2970  
29 Bu 2928 65 Bu 2863  
30 Bu 1507 50 Bu 1457  
31 Bu 1402 24 Bu 1378  
32 Bu 1267 -24 Bu 1291  
33 Bu 1033 -19 Bu 1052  
34 Bu 789 -100 Bu 889  
35 Bu 564 -46 Bu 610  
36 Bu 257 -17 Bu 274  
The calculated vibrational frequencies were scaled by 0.9545

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.