return to home page

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

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

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2994 26 Ag 2968  
2 Ag 2880 24 Ag 2856  
3 Ag 1465 21 Ag 1444  
4 Ag 1383 -14 Ag 1397  
5 Ag 1288 -17 Ag 1305  
6 Ag 1112 -16 Ag 1128  
7 Ag 968 -47 Ag 1015  
8 Ag 806 -31 Ag 837  
9 Ag 424 -11 Ag 435  
10 Ag 402 -22 Ag 424  
11 Au 2993 23 Au 2970  
12 Au 2871 8 Au 2863  
13 Au 1452 3 Au 1449  
14 Au 1353 -16 Au 1369  
15 Au 1242 -14 Au 1256  
16 Au 1079 -57 Au 1136  
17 Au 1064 -22 Au 1086  
18 Au 854 -27 Au 881  
19 Au 239 -49 Au 288  
20 Bg 2992 24 Bg 2968  
21 Bg 2882 26 Bg 2856  
22 Bg 1451 -8 Bg 1459  
23 Bg 1323 -12 Bg 1335  
24 Bg 1199 -18 Bg 1217  
25 Bg 1065 -45 Bg 1110  
26 Bg 835 -18 Bg 853  
27 Bg 470 -20 Bg 490  
28 Bu 2993 23 Bu 2970  
29 Bu 2889 26 Bu 2863  
30 Bu 1459 2 Bu 1457  
31 Bu 1378 0 Bu 1378  
32 Bu 1277 -14 Bu 1291  
33 Bu 1029 -23 Bu 1052  
34 Bu 840 -49 Bu 889  
35 Bu 590 -20 Bu 610  
36 Bu 258 -16 Bu 274  
The calculated vibrational frequencies were scaled by 0.9919

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.