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

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

MP2/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2994 26 Ag 2968  
2 Ag 2885 29 Ag 2856  
3 Ag 1438 -6 Ag 1444  
4 Ag 1378 -19 Ag 1397  
5 Ag 1285 -20 Ag 1305  
6 Ag 1101 -27 Ag 1128  
7 Ag 1004 -11 Ag 1015  
8 Ag 823 -14 Ag 837  
9 Ag 421 -14 Ag 435  
10 Ag 409 -15 Ag 424  
11 Au 2993 23 Au 2970  
12 Au 2880 17 Au 2863  
13 Au 1423 -26 Au 1449  
14 Au 1346 -23 Au 1369  
15 Au 1234 -22 Au 1256  
16 Au 1130 -6 Au 1136  
17 Au 1061 -25 Au 1086  
18 Au 866 -15 Au 881  
19 Au 235 -53 Au 288  
20 Bg 2995 27 Bg 2968  
21 Bg 2888 32 Bg 2856  
22 Bg 1420 -39 Bg 1459  
23 Bg 1301 -34 Bg 1335  
24 Bg 1196 -21 Bg 1217  
25 Bg 1114 4 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 435 -55 Bg 490  
28 Bu 2995 25 Bu 2970  
29 Bu 2891 28 Bu 2863  
30 Bu 1432 -25 Bu 1457  
31 Bu 1354 -24 Bu 1378  
32 Bu 1274 -17 Bu 1291  
33 Bu 1025 -27 Bu 1052  
34 Bu 873 -16 Bu 889  
35 Bu 581 -29 Bu 610  
36 Bu 267 -7 Bu 274  
The calculated vibrational frequencies were scaled by 0.9502

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.