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

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

BLYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2994 26 Ag 2968  
2 Ag 2873 17 Ag 2856  
3 Ag 1441 -3 Ag 1444  
4 Ag 1363 -34 Ag 1397  
5 Ag 1279 -26 Ag 1305  
6 Ag 1100 -28 Ag 1128  
7 Ag 958 -57 Ag 1015  
8 Ag 796 -41 Ag 837  
9 Ag 421 -14 Ag 435  
10 Ag 400 -24 Ag 424  
11 Au 2992 22 Au 2970  
12 Au 2864 1 Au 2863  
13 Au 1430 -19 Au 1449  
14 Au 1335 -34 Au 1369  
15 Au 1232 -24 Au 1256  
16 Au 1068 -68 Au 1136  
17 Au 1046 -40 Au 1086  
18 Au 848 -33 Au 881  
19 Au 233 -55 Au 288  
20 Bg 2992 24 Bg 2968  
21 Bg 2877 21 Bg 2856  
22 Bg 1430 -29 Bg 1459  
23 Bg 1310 -25 Bg 1335  
24 Bg 1192 -25 Bg 1217  
25 Bg 1048 -62 Bg 1110  
26 Bg 824 -29 Bg 853  
27 Bg 469 -21 Bg 490  
28 Bu 2992 22 Bu 2970  
29 Bu 2883 20 Bu 2863  
30 Bu 1437 -20 Bu 1457  
31 Bu 1358 -20 Bu 1378  
32 Bu 1269 -22 Bu 1291  
33 Bu 1023 -29 Bu 1052  
34 Bu 829 -60 Bu 889  
35 Bu 590 -20 Bu 610  
36 Bu 255 -19 Bu 274  
The calculated vibrational frequencies were scaled by 0.9961

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.