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

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

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2997 29 Ag 2968  
2 Ag 2879 23 Ag 2856  
3 Ag 1422 -22 Ag 1444  
4 Ag 1370 -27 Ag 1397  
5 Ag 1278 -27 Ag 1305  
6 Ag 1102 -26 Ag 1128  
7 Ag 995 -20 Ag 1015  
8 Ag 823 -14 Ag 837  
9 Ag 424 -11 Ag 435  
10 Ag 403 -21 Ag 424  
11 Au 2995 25 Au 2970  
12 Au 2871 8 Au 2863  
13 Au 1406 -43 Au 1449  
14 Au 1339 -30 Au 1369  
15 Au 1233 -23 Au 1256  
16 Au 1115 -21 Au 1136  
17 Au 1065 -21 Au 1086  
18 Au 870 -11 Au 881  
19 Au 237 -51 Au 288  
20 Bg 2995 27 Bg 2968  
21 Bg 2881 25 Bg 2856  
22 Bg 1404 -55 Bg 1459  
23 Bg 1303 -32 Bg 1335  
24 Bg 1188 -29 Bg 1217  
25 Bg 1100 -10 Bg 1110  
26 Bg 833 -20 Bg 853  
27 Bg 475 -15 Bg 490  
28 Bu 2995 25 Bu 2970  
29 Bu 2887 24 Bu 2863  
30 Bu 1416 -41 Bu 1457  
31 Bu 1355 -23 Bu 1378  
32 Bu 1266 -25 Bu 1291  
33 Bu 1030 -22 Bu 1052  
34 Bu 866 -23 Bu 889  
35 Bu 591 -19 Bu 610  
36 Bu 260 -14 Bu 274  
The calculated vibrational frequencies were scaled by 0.97

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.