return to home page

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

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

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3014 46 Ag 2968  
2 Ag 2908 52 Ag 2856  
3 Ag 1486 42 Ag 1444  
4 Ag 1382 -15 Ag 1397  
5 Ag 1270 -35 Ag 1305  
6 Ag 1093 -35 Ag 1128  
7 Ag 939 -76 Ag 1015  
8 Ag 779 -58 Ag 837  
9 Ag 413 -22 Ag 435  
10 Ag 377 -47 Ag 424  
11 Au 3011 41 Au 2970  
12 Au 2900 37 Au 2863  
13 Au 1474 25 Au 1449  
14 Au 1344 -25 Au 1369  
15 Au 1238 -18 Au 1256  
16 Au 1052 -84 Au 1136  
17 Au 1007 -79 Au 1086  
18 Au 833 -48 Au 881  
19 Au 218 -70 Au 288  
20 Bg 3011 43 Bg 2968  
21 Bg 2911 55 Bg 2856  
22 Bg 1476 17 Bg 1459  
23 Bg 1323 -12 Bg 1335  
24 Bg 1189 -28 Bg 1217  
25 Bg 1007 -103 Bg 1110  
26 Bg 830 -23 Bg 853  
27 Bg 448 -42 Bg 490  
28 Bu 3013 43 Bu 2970  
29 Bu 2918 55 Bu 2863  
30 Bu 1482 25 Bu 1457  
31 Bu 1385 7 Bu 1378  
32 Bu 1264 -27 Bu 1291  
33 Bu 1028 -24 Bu 1052  
34 Bu 785 -104 Bu 889  
35 Bu 564 -46 Bu 610  
36 Bu 251 -23 Bu 274  
The calculated vibrational frequencies were scaled by 0.9945

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.