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

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

B1B95/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2988 20 Ag 2968  
2 Ag 2868 12 Ag 2856  
3 Ag 1424 -20 Ag 1444  
4 Ag 1365 -32 Ag 1397  
5 Ag 1283 -22 Ag 1305  
6 Ag 1094 -34 Ag 1128  
7 Ag 999 -16 Ag 1015  
8 Ag 829 -8 Ag 837  
9 Ag 407 -28 Ag 435  
10 Ag 399 -25 Ag 424  
11 Au 2986 16 Au 2970  
12 Au 2862 -1 Au 2863  
13 Au 1411 -38 Au 1449  
14 Au 1333 -36 Au 1369  
15 Au 1235 -21 Au 1256  
16 Au 1127 -9 Au 1136  
17 Au 1057 -29 Au 1086  
18 Au 869 -12 Au 881  
19 Au 235 -53 Au 288  
20 Bg 2986 18 Bg 2968  
21 Bg 2873 17 Bg 2856  
22 Bg 1409 -50 Bg 1459  
23 Bg 1297 -38 Bg 1335  
24 Bg 1192 -25 Bg 1217  
25 Bg 1114 4 Bg 1110  
26 Bg 826 -27 Bg 853  
27 Bg 455 -35 Bg 490  
28 Bu 2987 17 Bu 2970  
29 Bu 2877 14 Bu 2863  
30 Bu 1418 -39 Bu 1457  
31 Bu 1347 -31 Bu 1378  
32 Bu 1270 -21 Bu 1291  
33 Bu 1025 -27 Bu 1052  
34 Bu 875 -14 Bu 889  
35 Bu 570 -40 Bu 610  
36 Bu 259 -15 Bu 274  
The calculated vibrational frequencies were scaled by 0.9601

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.