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

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

mPW1PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2980 12 Ag 2968  
2 Ag 2868 12 Ag 2856  
3 Ag 1448 4 Ag 1444  
4 Ag 1379 -18 Ag 1397  
5 Ag 1285 -20 Ag 1305  
6 Ag 1106 -22 Ag 1128  
7 Ag 1000 -15 Ag 1015  
8 Ag 830 -7 Ag 837  
9 Ag 417 -18 Ag 435  
10 Ag 400 -24 Ag 424  
11 Au 2978 8 Au 2970  
12 Au 2861 -2 Au 2863  
13 Au 1433 -16 Au 1449  
14 Au 1345 -24 Au 1369  
15 Au 1239 -17 Au 1256  
16 Au 1133 -3 Au 1136  
17 Au 1070 -16 Au 1086  
18 Au 869 -12 Au 881  
19 Au 239 -49 Au 288  
20 Bg 2978 10 Bg 2968  
21 Bg 2871 15 Bg 2856  
22 Bg 1431 -28 Bg 1459  
23 Bg 1308 -27 Bg 1335  
24 Bg 1195 -22 Bg 1217  
25 Bg 1124 14 Bg 1110  
26 Bg 835 -18 Bg 853  
27 Bg 465 -25 Bg 490  
28 Bu 2979 9 Bu 2970  
29 Bu 2876 13 Bu 2863  
30 Bu 1442 -15 Bu 1457  
31 Bu 1363 -15 Bu 1378  
32 Bu 1273 -18 Bu 1291  
33 Bu 1029 -23 Bu 1052  
34 Bu 878 -11 Bu 889  
35 Bu 580 -30 Bu 610  
36 Bu 258 -16 Bu 274  
The calculated vibrational frequencies were scaled by 0.9483

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.