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

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

MP2/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3007 39 Ag 2968  
2 Ag 2891 35 Ag 2856  
3 Ag 1422 -22 Ag 1444  
4 Ag 1368 -29 Ag 1397  
5 Ag 1274 -31 Ag 1305  
6 Ag 1096 -32 Ag 1128  
7 Ag 1009 -6 Ag 1015  
8 Ag 825 -12 Ag 837  
9 Ag 421 -14 Ag 435  
10 Ag 409 -15 Ag 424  
11 Au 3006 36 Au 2970  
12 Au 2887 24 Au 2863  
13 Au 1406 -43 Au 1449  
14 Au 1335 -34 Au 1369  
15 Au 1225 -31 Au 1256  
16 Au 1134 -2 Au 1136  
17 Au 1059 -27 Au 1086  
18 Au 869 -12 Au 881  
19 Au 239 -49 Au 288  
20 Bg 3006 38 Bg 2968  
21 Bg 2893 37 Bg 2856  
22 Bg 1402 -57 Bg 1459  
23 Bg 1290 -45 Bg 1335  
24 Bg 1183 -34 Bg 1217  
25 Bg 1110 -0 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 457 -33 Bg 490  
28 Bu 3007 37 Bu 2970  
29 Bu 2896 33 Bu 2863  
30 Bu 1416 -41 Bu 1457  
31 Bu 1344 -34 Bu 1378  
32 Bu 1260 -31 Bu 1291  
33 Bu 1024 -28 Bu 1052  
34 Bu 874 -15 Bu 889  
35 Bu 579 -31 Bu 610  
36 Bu 268 -6 Bu 274  
The calculated vibrational frequencies were scaled by 0.9525

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.