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

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

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2992 24 Ag 2968  
2 Ag 2891 35 Ag 2856  
3 Ag 1464 20 Ag 1444  
4 Ag 1366 -31 Ag 1397  
5 Ag 1268 -37 Ag 1305  
6 Ag 1088 -40 Ag 1128  
7 Ag 968 -47 Ag 1015  
8 Ag 805 -32 Ag 837  
9 Ag 408 -27 Ag 435  
10 Ag 378 -46 Ag 424  
11 Au 2989 19 Au 2970  
12 Au 2886 23 Au 2863  
13 Au 1448 -1 Au 1449  
14 Au 1332 -37 Au 1369  
15 Au 1233 -23 Au 1256  
16 Au 1069 -67 Au 1136  
17 Au 1046 -40 Au 1086  
18 Au 852 -29 Au 881  
19 Au 220 -68 Au 288  
20 Bg 2989 21 Bg 2968  
21 Bg 2895 39 Bg 2856  
22 Bg 1450 -9 Bg 1459  
23 Bg 1314 -21 Bg 1335  
24 Bg 1187 -30 Bg 1217  
25 Bg 1055 -55 Bg 1110  
26 Bg 835 -18 Bg 853  
27 Bg 444 -46 Bg 490  
28 Bu 2992 22 Bu 2970  
29 Bu 2899 36 Bu 2863  
30 Bu 1459 2 Bu 1457  
31 Bu 1371 -7 Bu 1378  
32 Bu 1259 -32 Bu 1291  
33 Bu 1028 -24 Bu 1052  
34 Bu 814 -75 Bu 889  
35 Bu 559 -51 Bu 610  
36 Bu 255 -19 Bu 274  
The calculated vibrational frequencies were scaled by 0.9496

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.