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

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

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3017 49 Ag 2968  
2 Ag 2917 61 Ag 2856  
3 Ag 1492 48 Ag 1444  
4 Ag 1373 -24 Ag 1397  
5 Ag 1261 -44 Ag 1305  
6 Ag 1120 -8 Ag 1128  
7 Ag 978 -37 Ag 1015  
8 Ag 766 -71 Ag 837  
9 Ag 407 -28 Ag 435  
10 Ag 386 -38 Ag 424  
11 Au 3014 44 Au 2970  
12 Au 2915 52 Au 2863  
13 Au 1479 30 Au 1449  
14 Au 1347 -22 Au 1369  
15 Au 1226 -30 Au 1256  
16 Au 1082 -54 Au 1136  
17 Au 1037 -49 Au 1086  
18 Au 857 -24 Au 881  
19 Au 236 -52 Au 288  
20 Bg 3018 50 Bg 2968  
21 Bg 2921 65 Bg 2856  
22 Bg 1482 23 Bg 1459  
23 Bg 1332 -3 Bg 1335  
24 Bg 1173 -44 Bg 1217  
25 Bg 1037 -73 Bg 1110  
26 Bg 826 -27 Bg 853  
27 Bg 450 -40 Bg 490  
28 Bu 3020 50 Bu 2970  
29 Bu 2922 59 Bu 2863  
30 Bu 1491 34 Bu 1457  
31 Bu 1380 2 Bu 1378  
32 Bu 1243 -48 Bu 1291  
33 Bu 1020 -32 Bu 1052  
34 Bu 765 -124 Bu 889  
35 Bu 579 -31 Bu 610  
36 Bu 250 -24 Bu 274  
The calculated vibrational frequencies were scaled by 0.9568

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.