return to home page

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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3035 67 Ag 2968  
2 Ag 2895 39 Ag 2856  
3 Ag 1450 6 Ag 1444  
4 Ag 1331 -66 Ag 1397  
5 Ag 1236 -69 Ag 1305  
6 Ag 1047 -81 Ag 1128  
7 Ag 942 -73 Ag 1015  
8 Ag 784 -53 Ag 837  
9 Ag 423 -12 Ag 435  
10 Ag 354 -70 Ag 424  
11 Au 3034 64 Au 2970  
12 Au 2896 33 Au 2863  
13 Au 1446 -3 Au 1449  
14 Au 1300 -69 Au 1369  
15 Au 1176 -80 Au 1256  
16 Au 1042 -94 Au 1136  
17 Au 1009 -77 Au 1086  
18 Au 829 -52 Au 881  
19 Au 203 -85 Au 288  
20 Bg 3036 68 Bg 2968  
21 Bg 2903 47 Bg 2856  
22 Bg 1444 -15 Bg 1459  
23 Bg 1258 -77 Bg 1335  
24 Bg 1136 -81 Bg 1217  
25 Bg 1050 -60 Bg 1110  
26 Bg 810 -43 Bg 853  
27 Bg 423 -67 Bg 490  
28 Bu 3037 67 Bu 2970  
29 Bu 2903 40 Bu 2863  
30 Bu 1445 -12 Bu 1457  
31 Bu 1335 -43 Bu 1378  
32 Bu 1213 -78 Bu 1291  
33 Bu 983 -69 Bu 1052  
34 Bu 840 -49 Bu 889  
35 Bu 540 -70 Bu 610  
36 Bu 252 -22 Bu 274  
The calculated vibrational frequencies were scaled by 0.9136

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.