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

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

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3024 56 Ag 2968  
2 Ag 2914 58 Ag 2856  
3 Ag 1472 28 Ag 1444  
4 Ag 1366 -31 Ag 1397  
5 Ag 1266 -39 Ag 1305  
6 Ag 1107 -21 Ag 1128  
7 Ag 962 -53 Ag 1015  
8 Ag 763 -74 Ag 837  
9 Ag 416 -19 Ag 435  
10 Ag 386 -38 Ag 424  
11 Au 3022 52 Au 2970  
12 Au 2907 44 Au 2863  
13 Au 1461 12 Au 1449  
14 Au 1340 -29 Au 1369  
15 Au 1230 -26 Au 1256  
16 Au 1068 -68 Au 1136  
17 Au 1008 -78 Au 1086  
18 Au 844 -37 Au 881  
19 Au 229 -59 Au 288  
20 Bg 3023 55 Bg 2968  
21 Bg 2918 62 Bg 2856  
22 Bg 1464 5 Bg 1459  
23 Bg 1327 -8 Bg 1335  
24 Bg 1179 -38 Bg 1217  
25 Bg 1006 -104 Bg 1110  
26 Bg 819 -34 Bg 853  
27 Bg 458 -32 Bg 490  
28 Bu 3025 55 Bu 2970  
29 Bu 2923 60 Bu 2863  
30 Bu 1471 14 Bu 1457  
31 Bu 1374 -4 Bu 1378  
32 Bu 1254 -37 Bu 1291  
33 Bu 1021 -31 Bu 1052  
34 Bu 765 -124 Bu 889  
35 Bu 584 -26 Bu 610  
36 Bu 249 -25 Bu 274  
The calculated vibrational frequencies were scaled by 0.9924

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.