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

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

HF/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2957 -11 Ag 2968  
2 Ag 2872 16 Ag 2856  
3 Ag 1488 44 Ag 1444  
4 Ag 1428 31 Ag 1397  
5 Ag 1305 0 Ag 1305  
6 Ag 1137 9 Ag 1128  
7 Ag 1008 -7 Ag 1015  
8 Ag 826 -11 Ag 837  
9 Ag 420 -15 Ag 435  
10 Ag 397 -27 Ag 424  
11 Au 2953 -17 Au 2970  
12 Au 2862 -1 Au 2863  
13 Au 1474 25 Au 1449  
14 Au 1390 21 Au 1369  
15 Au 1259 3 Au 1256  
16 Au 1163 27 Au 1136  
17 Au 1096 10 Au 1086  
18 Au 870 -11 Au 881  
19 Au 237 -51 Au 288  
20 Bg 2954 -14 Bg 2968  
21 Bg 2867 11 Bg 2856  
22 Bg 1467 8 Bg 1459  
23 Bg 1342 7 Bg 1335  
24 Bg 1218 1 Bg 1217  
25 Bg 1152 42 Bg 1110  
26 Bg 849 -4 Bg 853  
27 Bg 473 -17 Bg 490  
28 Bu 2956 -14 Bu 2970  
29 Bu 2875 12 Bu 2863  
30 Bu 1481 24 Bu 1457  
31 Bu 1397 19 Bu 1378  
32 Bu 1297 6 Bu 1291  
33 Bu 1037 -15 Bu 1052  
34 Bu 892 3 Bu 889  
35 Bu 598 -12 Bu 610  
36 Bu 260 -14 Bu 274  
The calculated vibrational frequencies were scaled by 0.9034

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.