return to home page

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

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

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2995 27 Ag 2968  
2 Ag 2885 29 Ag 2856  
3 Ag 1435 -9 Ag 1444  
4 Ag 1378 -19 Ag 1397  
5 Ag 1285 -20 Ag 1305  
6 Ag 1101 -27 Ag 1128  
7 Ag 1006 -9 Ag 1015  
8 Ag 824 -13 Ag 837  
9 Ag 422 -13 Ag 435  
10 Ag 410 -14 Ag 424  
11 Au 2994 24 Au 2970  
12 Au 2881 18 Au 2863  
13 Au 1421 -28 Au 1449  
14 Au 1346 -23 Au 1369  
15 Au 1234 -22 Au 1256  
16 Au 1132 -4 Au 1136  
17 Au 1060 -26 Au 1086  
18 Au 867 -14 Au 881  
19 Au 235 -53 Au 288  
20 Bg 2996 28 Bg 2968  
21 Bg 2889 33 Bg 2856  
22 Bg 1417 -42 Bg 1459  
23 Bg 1301 -34 Bg 1335  
24 Bg 1195 -22 Bg 1217  
25 Bg 1116 6 Bg 1110  
26 Bg 831 -22 Bg 853  
27 Bg 436 -54 Bg 490  
28 Bu 2996 26 Bu 2970  
29 Bu 2892 29 Bu 2863  
30 Bu 1430 -27 Bu 1457  
31 Bu 1353 -25 Bu 1378  
32 Bu 1274 -17 Bu 1291  
33 Bu 1025 -27 Bu 1052  
34 Bu 874 -15 Bu 889  
35 Bu 581 -29 Bu 610  
36 Bu 268 -6 Bu 274  
The calculated vibrational frequencies were scaled by 0.9486

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.