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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2983 15 Ag 2968  
2 Ag 2906 50 Ag 2856  
3 Ag 1515 71 Ag 1444  
4 Ag 1402 5 Ag 1397  
5 Ag 1300 -5 Ag 1305  
6 Ag 1130 2 Ag 1128  
7 Ag 967 -48 Ag 1015  
8 Ag 809 -28 Ag 837  
9 Ag 406 -29 Ag 435  
10 Ag 376 -48 Ag 424  
11 Au 2979 9 Au 2970  
12 Au 2899 36 Au 2863  
13 Au 1498 49 Au 1449  
14 Au 1374 5 Au 1369  
15 Au 1263 7 Au 1256  
16 Au 1109 -27 Au 1136  
17 Au 1084 -2 Au 1086  
18 Au 853 -28 Au 881  
19 Au 220 -68 Au 288  
20 Bg 2981 13 Bg 2968  
21 Bg 2906 50 Bg 2856  
22 Bg 1498 39 Bg 1459  
23 Bg 1360 25 Bg 1335  
24 Bg 1220 3 Bg 1217  
25 Bg 1106 -4 Bg 1110  
26 Bg 859 6 Bg 853  
27 Bg 462 -28 Bg 490  
28 Bu 2984 14 Bu 2970  
29 Bu 2912 49 Bu 2863  
30 Bu 1509 52 Bu 1457  
31 Bu 1417 39 Bu 1378  
32 Bu 1292 1 Bu 1291  
33 Bu 1045 -7 Bu 1052  
34 Bu 829 -60 Bu 889  
35 Bu 582 -28 Bu 610  
36 Bu 252 -22 Bu 274  
The calculated vibrational frequencies were scaled by 0.9056

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.