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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3033 65 Ag 2968  
2 Ag 2928 72 Ag 2856  
3 Ag 1465 21 Ag 1444  
4 Ag 1360 -37 Ag 1397  
5 Ag 1253 -52 Ag 1305  
6 Ag 1112 -16 Ag 1128  
7 Ag 968 -47 Ag 1015  
8 Ag 749 -88 Ag 837  
9 Ag 398 -37 Ag 435  
10 Ag 376 -48 Ag 424  
11 Au 3031 61 Au 2970  
12 Au 2926 63 Au 2863  
13 Au 1456 7 Au 1449  
14 Au 1336 -33 Au 1369  
15 Au 1209 -47 Au 1256  
16 Au 1072 -64 Au 1136  
17 Au 1034 -52 Au 1086  
18 Au 842 -39 Au 881  
19 Au 225 -63 Au 288  
20 Bg 3035 67 Bg 2968  
21 Bg 2929 73 Bg 2856  
22 Bg 1453 -6 Bg 1459  
23 Bg 1320 -15 Bg 1335  
24 Bg 1159 -58 Bg 1217  
25 Bg 1030 -80 Bg 1110  
26 Bg 818 -35 Bg 853  
27 Bg 445 -45 Bg 490  
28 Bu 3037 67 Bu 2970  
29 Bu 2930 67 Bu 2863  
30 Bu 1459 2 Bu 1457  
31 Bu 1368 -10 Bu 1378  
32 Bu 1233 -58 Bu 1291  
33 Bu 1006 -46 Bu 1052  
34 Bu 755 -134 Bu 889  
35 Bu 567 -43 Bu 610  
36 Bu 248 -26 Bu 274  
The calculated vibrational frequencies were scaled by 0.9653

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.