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

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

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3005 37 Ag 2968  
2 Ag 2878 22 Ag 2856  
3 Ag 1420 -24 Ag 1444  
4 Ag 1364 -33 Ag 1397  
5 Ag 1276 -29 Ag 1305  
6 Ag 1099 -29 Ag 1128  
7 Ag 976 -39 Ag 1015  
8 Ag 809 -28 Ag 837  
9 Ag 425 -10 Ag 435  
10 Ag 405 -19 Ag 424  
11 Au 3003 33 Au 2970  
12 Au 2869 6 Au 2863  
13 Au 1406 -43 Au 1449  
14 Au 1335 -34 Au 1369  
15 Au 1230 -26 Au 1256  
16 Au 1074 -62 Au 1136  
17 Au 1061 -25 Au 1086  
18 Au 859 -22 Au 881  
19 Au 237 -51 Au 288  
20 Bg 3002 34 Bg 2968  
21 Bg 2880 24 Bg 2856  
22 Bg 1405 -54 Bg 1459  
23 Bg 1304 -31 Bg 1335  
24 Bg 1186 -31 Bg 1217  
25 Bg 1061 -49 Bg 1110  
26 Bg 830 -23 Bg 853  
27 Bg 476 -14 Bg 490  
28 Bu 3003 33 Bu 2970  
29 Bu 2887 24 Bu 2863  
30 Bu 1415 -42 Bu 1457  
31 Bu 1356 -22 Bu 1378  
32 Bu 1264 -27 Bu 1291  
33 Bu 1028 -24 Bu 1052  
34 Bu 844 -45 Bu 889  
35 Bu 592 -18 Bu 610  
36 Bu 261 -13 Bu 274  
The calculated vibrational frequencies were scaled by 1.0016

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.