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

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

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2997 29 Ag 2968  
2 Ag 2889 33 Ag 2856  
3 Ag 1459 15 Ag 1444  
4 Ag 1381 -16 Ag 1397  
5 Ag 1291 -14 Ag 1305  
6 Ag 1112 -16 Ag 1128  
7 Ag 1004 -11 Ag 1015  
8 Ag 824 -13 Ag 837  
9 Ag 427 -8 Ag 435  
10 Ag 411 -13 Ag 424  
11 Au 2996 26 Au 2970  
12 Au 2884 21 Au 2863  
13 Au 1444 -5 Au 1449  
14 Au 1347 -22 Au 1369  
15 Au 1241 -15 Au 1256  
16 Au 1130 -6 Au 1136  
17 Au 1072 -14 Au 1086  
18 Au 869 -12 Au 881  
19 Au 240 -48 Au 288  
20 Bg 2998 30 Bg 2968  
21 Bg 2892 36 Bg 2856  
22 Bg 1441 -18 Bg 1459  
23 Bg 1312 -23 Bg 1335  
24 Bg 1202 -15 Bg 1217  
25 Bg 1116 6 Bg 1110  
26 Bg 838 -15 Bg 853  
27 Bg 448 -42 Bg 490  
28 Bu 2998 28 Bu 2970  
29 Bu 2895 32 Bu 2863  
30 Bu 1453 -4 Bu 1457  
31 Bu 1363 -15 Bu 1378  
32 Bu 1279 -12 Bu 1291  
33 Bu 1029 -23 Bu 1052  
34 Bu 873 -16 Bu 889  
35 Bu 588 -22 Bu 610  
36 Bu 274 -0 Bu 274  
The calculated vibrational frequencies were scaled by 0.9503

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.