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

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

mPW1PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2987 19 Ag 2968  
2 Ag 2870 14 Ag 2856  
3 Ag 1429 -15 Ag 1444  
4 Ag 1369 -28 Ag 1397  
5 Ag 1284 -21 Ag 1305  
6 Ag 1100 -28 Ag 1128  
7 Ag 999 -16 Ag 1015  
8 Ag 827 -10 Ag 837  
9 Ag 417 -18 Ag 435  
10 Ag 400 -24 Ag 424  
11 Au 2985 15 Au 2970  
12 Au 2863 0 Au 2863  
13 Au 1415 -34 Au 1449  
14 Au 1337 -32 Au 1369  
15 Au 1236 -20 Au 1256  
16 Au 1127 -9 Au 1136  
17 Au 1062 -24 Au 1086  
18 Au 869 -12 Au 881  
19 Au 235 -53 Au 288  
20 Bg 2985 17 Bg 2968  
21 Bg 2874 18 Bg 2856  
22 Bg 1413 -46 Bg 1459  
23 Bg 1301 -34 Bg 1335  
24 Bg 1194 -23 Bg 1217  
25 Bg 1115 5 Bg 1110  
26 Bg 829 -24 Bg 853  
27 Bg 462 -28 Bg 490  
28 Bu 2986 16 Bu 2970  
29 Bu 2879 16 Bu 2863  
30 Bu 1423 -34 Bu 1457  
31 Bu 1351 -27 Bu 1378  
32 Bu 1272 -19 Bu 1291  
33 Bu 1028 -24 Bu 1052  
34 Bu 875 -14 Bu 889  
35 Bu 580 -30 Bu 610  
36 Bu 256 -18 Bu 274  
The calculated vibrational frequencies were scaled by 0.9567

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.