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

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

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3014 46 Ag 2968  
2 Ag 2899 43 Ag 2856  
3 Ag 1453 9 Ag 1444  
4 Ag 1358 -39 Ag 1397  
5 Ag 1265 -40 Ag 1305  
6 Ag 1102 -26 Ag 1128  
7 Ag 989 -26 Ag 1015  
8 Ag 801 -36 Ag 837  
9 Ag 401 -34 Ag 435  
10 Ag 383 -41 Ag 424  
11 Au 3011 41 Au 2970  
12 Au 2896 33 Au 2863  
13 Au 1441 -8 Au 1449  
14 Au 1332 -37 Au 1369  
15 Au 1227 -29 Au 1256  
16 Au 1085 -51 Au 1136  
17 Au 1052 -34 Au 1086  
18 Au 873 -8 Au 881  
19 Au 230 -58 Au 288  
20 Bg 3012 44 Bg 2968  
21 Bg 2905 49 Bg 2856  
22 Bg 1443 -16 Bg 1459  
23 Bg 1318 -17 Bg 1335  
24 Bg 1179 -38 Bg 1217  
25 Bg 1061 -49 Bg 1110  
26 Bg 828 -25 Bg 853  
27 Bg 448 -42 Bg 490  
28 Bu 3014 44 Bu 2970  
29 Bu 2907 44 Bu 2863  
30 Bu 1451 -6 Bu 1457  
31 Bu 1361 -17 Bu 1378  
32 Bu 1253 -38 Bu 1291  
33 Bu 1019 -33 Bu 1052  
34 Bu 804 -85 Bu 889  
35 Bu 569 -41 Bu 610  
36 Bu 250 -24 Bu 274  
The calculated vibrational frequencies were scaled by 0.9537

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.