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

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

B3LYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2991 23 Ag 2968  
2 Ag 2879 23 Ag 2856  
3 Ag 1455 11 Ag 1444  
4 Ag 1381 -16 Ag 1397  
5 Ag 1294 -11 Ag 1305  
6 Ag 1113 -15 Ag 1128  
7 Ag 984 -31 Ag 1015  
8 Ag 816 -21 Ag 837  
9 Ag 423 -12 Ag 435  
10 Ag 402 -22 Ag 424  
11 Au 2989 19 Au 2970  
12 Au 2871 8 Au 2863  
13 Au 1443 -6 Au 1449  
14 Au 1350 -19 Au 1369  
15 Au 1247 -9 Au 1256  
16 Au 1099 -37 Au 1136  
17 Au 1077 -9 Au 1086  
18 Au 862 -19 Au 881  
19 Au 234 -54 Au 288  
20 Bg 2989 21 Bg 2968  
21 Bg 2882 26 Bg 2856  
22 Bg 1441 -18 Bg 1459  
23 Bg 1322 -13 Bg 1335  
24 Bg 1208 -9 Bg 1217  
25 Bg 1093 -17 Bg 1110  
26 Bg 836 -17 Bg 853  
27 Bg 471 -19 Bg 490  
28 Bu 2990 20 Bu 2970  
29 Bu 2889 26 Bu 2863  
30 Bu 1450 -7 Bu 1457  
31 Bu 1371 -7 Bu 1378  
32 Bu 1284 -7 Bu 1291  
33 Bu 1032 -20 Bu 1052  
34 Bu 857 -32 Bu 889  
35 Bu 592 -18 Bu 610  
36 Bu 258 -16 Bu 274  
The calculated vibrational frequencies were scaled by 0.9663

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.