return to home page

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

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

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3023 55 Ag 2968  
2 Ag 2911 55 Ag 2856  
3 Ag 1469 25 Ag 1444  
4 Ag 1373 -24 Ag 1397  
5 Ag 1249 -56 Ag 1305  
6 Ag 1116 -12 Ag 1128  
7 Ag 976 -39 Ag 1015  
8 Ag 760 -77 Ag 837  
9 Ag 397 -38 Ag 435  
10 Ag 377 -47 Ag 424  
11 Au 3020 50 Au 2970  
12 Au 2907 44 Au 2863  
13 Au 1459 10 Au 1449  
14 Au 1346 -23 Au 1369  
15 Au 1205 -51 Au 1256  
16 Au 1074 -62 Au 1136  
17 Au 1038 -48 Au 1086  
18 Au 850 -31 Au 881  
19 Au 225 -63 Au 288  
20 Bg 3024 56 Bg 2968  
21 Bg 2910 54 Bg 2856  
22 Bg 1458 -1 Bg 1459  
23 Bg 1333 -2 Bg 1335  
24 Bg 1155 -62 Bg 1217  
25 Bg 1039 -71 Bg 1110  
26 Bg 814 -39 Bg 853  
27 Bg 419 -71 Bg 490  
28 Bu 3026 56 Bu 2970  
29 Bu 2912 49 Bu 2863  
30 Bu 1466 9 Bu 1457  
31 Bu 1378 -0 Bu 1378  
32 Bu 1236 -55 Bu 1291  
33 Bu 1006 -46 Bu 1052  
34 Bu 767 -122 Bu 889  
35 Bu 561 -49 Bu 610  
36 Bu 250 -24 Bu 274  
The calculated vibrational frequencies were scaled by 0.976

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.