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

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

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2962 -6 Ag 2968  
2 Ag 2868 12 Ag 2856  
3 Ag 1467 23 Ag 1444  
4 Ag 1422 25 Ag 1397  
5 Ag 1303 -2 Ag 1305  
6 Ag 1135 7 Ag 1128  
7 Ag 1017 2 Ag 1015  
8 Ag 837 -0 Ag 837  
9 Ag 425 -10 Ag 435  
10 Ag 401 -23 Ag 424  
11 Au 2958 -12 Au 2970  
12 Au 2858 -5 Au 2863  
13 Au 1451 2 Au 1449  
14 Au 1383 14 Au 1369  
15 Au 1260 4 Au 1256  
16 Au 1171 35 Au 1136  
17 Au 1091 5 Au 1086  
18 Au 881 0 Au 881  
19 Au 237 -51 Au 288  
20 Bg 2958 -10 Bg 2968  
21 Bg 2864 8 Bg 2856  
22 Bg 1444 -15 Bg 1459  
23 Bg 1332 -3 Bg 1335  
24 Bg 1214 -3 Bg 1217  
25 Bg 1157 47 Bg 1110  
26 Bg 850 -3 Bg 853  
27 Bg 482 -8 Bg 490  
28 Bu 2960 -10 Bu 2970  
29 Bu 2872 9 Bu 2863  
30 Bu 1461 4 Bu 1457  
31 Bu 1389 11 Bu 1378  
32 Bu 1294 3 Bu 1291  
33 Bu 1044 -8 Bu 1052  
34 Bu 897 8 Bu 889  
35 Bu 603 -7 Bu 610  
36 Bu 259 -15 Bu 274  
The calculated vibrational frequencies were scaled by 0.908

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.