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

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

B3PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2991 23 Ag 2968  
2 Ag 2875 19 Ag 2856  
3 Ag 1445 1 Ag 1444  
4 Ag 1378 -19 Ag 1397  
5 Ag 1294 -11 Ag 1305  
6 Ag 1108 -20 Ag 1128  
7 Ag 996 -19 Ag 1015  
8 Ag 826 -11 Ag 837  
9 Ag 419 -16 Ag 435  
10 Ag 402 -22 Ag 424  
11 Au 2989 19 Au 2970  
12 Au 2868 5 Au 2863  
13 Au 1431 -18 Au 1449  
14 Au 1346 -23 Au 1369  
15 Au 1245 -11 Au 1256  
16 Au 1119 -17 Au 1136  
17 Au 1072 -14 Au 1086  
18 Au 868 -13 Au 881  
19 Au 235 -53 Au 288  
20 Bg 2989 21 Bg 2968  
21 Bg 2879 23 Bg 2856  
22 Bg 1429 -30 Bg 1459  
23 Bg 1313 -22 Bg 1335  
24 Bg 1205 -12 Bg 1217  
25 Bg 1110 -0 Bg 1110  
26 Bg 834 -19 Bg 853  
27 Bg 466 -24 Bg 490  
28 Bu 2990 20 Bu 2970  
29 Bu 2884 21 Bu 2863  
30 Bu 1439 -18 Bu 1457  
31 Bu 1363 -15 Bu 1378  
32 Bu 1282 -9 Bu 1291  
33 Bu 1032 -20 Bu 1052  
34 Bu 872 -17 Bu 889  
35 Bu 584 -26 Bu 610  
36 Bu 258 -16 Bu 274  
The calculated vibrational frequencies were scaled by 0.9627

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.