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

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

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3028 60 Ag 2968  
2 Ag 2922 66 Ag 2856  
3 Ag 1462 18 Ag 1444  
4 Ag 1358 -39 Ag 1397  
5 Ag 1251 -54 Ag 1305  
6 Ag 1110 -18 Ag 1128  
7 Ag 966 -49 Ag 1015  
8 Ag 747 -90 Ag 837  
9 Ag 397 -38 Ag 435  
10 Ag 375 -49 Ag 424  
11 Au 3025 55 Au 2970  
12 Au 2921 58 Au 2863  
13 Au 1453 4 Au 1449  
14 Au 1333 -36 Au 1369  
15 Au 1206 -50 Au 1256  
16 Au 1070 -66 Au 1136  
17 Au 1032 -54 Au 1086  
18 Au 840 -41 Au 881  
19 Au 224 -64 Au 288  
20 Bg 3030 62 Bg 2968  
21 Bg 2924 68 Bg 2856  
22 Bg 1451 -8 Bg 1459  
23 Bg 1318 -17 Bg 1335  
24 Bg 1157 -60 Bg 1217  
25 Bg 1028 -82 Bg 1110  
26 Bg 816 -37 Bg 853  
27 Bg 445 -45 Bg 490  
28 Bu 3032 62 Bu 2970  
29 Bu 2925 62 Bu 2863  
30 Bu 1456 -1 Bu 1457  
31 Bu 1365 -13 Bu 1378  
32 Bu 1231 -60 Bu 1291  
33 Bu 1004 -48 Bu 1052  
34 Bu 753 -136 Bu 889  
35 Bu 567 -43 Bu 610  
36 Bu 248 -26 Bu 274  
The calculated vibrational frequencies were scaled by 0.9631

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.