return to home page

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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3011 43 Ag 2968  
2 Ag 2911 55 Ag 2856  
3 Ag 1486 42 Ag 1444  
4 Ag 1381 -16 Ag 1397  
5 Ag 1275 -30 Ag 1305  
6 Ag 1099 -29 Ag 1128  
7 Ag 957 -58 Ag 1015  
8 Ag 796 -41 Ag 837  
9 Ag 412 -23 Ag 435  
10 Ag 378 -46 Ag 424  
11 Au 3008 38 Au 2970  
12 Au 2905 42 Au 2863  
13 Au 1472 23 Au 1449  
14 Au 1347 -22 Au 1369  
15 Au 1242 -14 Au 1256  
16 Au 1060 -76 Au 1136  
17 Au 1047 -39 Au 1086  
18 Au 847 -34 Au 881  
19 Au 219 -69 Au 288  
20 Bg 3008 40 Bg 2968  
21 Bg 2915 59 Bg 2856  
22 Bg 1474 15 Bg 1459  
23 Bg 1329 -6 Bg 1335  
24 Bg 1196 -21 Bg 1217  
25 Bg 1043 -67 Bg 1110  
26 Bg 839 -14 Bg 853  
27 Bg 451 -39 Bg 490  
28 Bu 3011 41 Bu 2970  
29 Bu 2921 58 Bu 2863  
30 Bu 1481 24 Bu 1457  
31 Bu 1388 10 Bu 1378  
32 Bu 1268 -23 Bu 1291  
33 Bu 1033 -19 Bu 1052  
34 Bu 803 -86 Bu 889  
35 Bu 567 -43 Bu 610  
36 Bu 252 -22 Bu 274  
The calculated vibrational frequencies were scaled by 0.9649

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.