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

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

PBEPBE/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2996 28 Ag 2968  
2 Ag 2868 12 Ag 2856  
3 Ag 1417 -27 Ag 1444  
4 Ag 1353 -44 Ag 1397  
5 Ag 1276 -29 Ag 1305  
6 Ag 1091 -37 Ag 1128  
7 Ag 983 -32 Ag 1015  
8 Ag 816 -21 Ag 837  
9 Ag 418 -17 Ag 435  
10 Ag 403 -21 Ag 424  
11 Au 2995 25 Au 2970  
12 Au 2860 -3 Au 2863  
13 Au 1405 -44 Au 1449  
14 Au 1322 -47 Au 1369  
15 Au 1226 -30 Au 1256  
16 Au 1087 -49 Au 1136  
17 Au 1056 -30 Au 1086  
18 Au 860 -21 Au 881  
19 Au 235 -53 Au 288  
20 Bg 2994 26 Bg 2968  
21 Bg 2873 17 Bg 2856  
22 Bg 1404 -55 Bg 1459  
23 Bg 1291 -44 Bg 1335  
24 Bg 1185 -32 Bg 1217  
25 Bg 1077 -33 Bg 1110  
26 Bg 823 -30 Bg 853  
27 Bg 461 -29 Bg 490  
28 Bu 2995 25 Bu 2970  
29 Bu 2878 15 Bu 2863  
30 Bu 1412 -45 Bu 1457  
31 Bu 1340 -38 Bu 1378  
32 Bu 1264 -27 Bu 1291  
33 Bu 1022 -30 Bu 1052  
34 Bu 855 -34 Bu 889  
35 Bu 578 -32 Bu 610  
36 Bu 258 -16 Bu 274  
The calculated vibrational frequencies were scaled by 0.9909

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.