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

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

B1B95/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3002 34 Ag 2968  
2 Ag 2898 42 Ag 2856  
3 Ag 1461 17 Ag 1444  
4 Ag 1365 -32 Ag 1397  
5 Ag 1266 -39 Ag 1305  
6 Ag 1084 -44 Ag 1128  
7 Ag 967 -48 Ag 1015  
8 Ag 809 -28 Ag 837  
9 Ag 402 -33 Ag 435  
10 Ag 371 -53 Ag 424  
11 Au 2999 29 Au 2970  
12 Au 2894 31 Au 2863  
13 Au 1445 -4 Au 1449  
14 Au 1330 -39 Au 1369  
15 Au 1232 -24 Au 1256  
16 Au 1068 -68 Au 1136  
17 Au 1043 -43 Au 1086  
18 Au 854 -27 Au 881  
19 Au 219 -69 Au 288  
20 Bg 2999 31 Bg 2968  
21 Bg 2904 48 Bg 2856  
22 Bg 1447 -12 Bg 1459  
23 Bg 1313 -22 Bg 1335  
24 Bg 1185 -32 Bg 1217  
25 Bg 1053 -57 Bg 1110  
26 Bg 832 -21 Bg 853  
27 Bg 435 -55 Bg 490  
28 Bu 3002 32 Bu 2970  
29 Bu 2906 43 Bu 2863  
30 Bu 1456 -1 Bu 1457  
31 Bu 1370 -8 Bu 1378  
32 Bu 1256 -35 Bu 1291  
33 Bu 1024 -28 Bu 1052  
34 Bu 813 -76 Bu 889  
35 Bu 549 -61 Bu 610  
36 Bu 256 -18 Bu 274  
The calculated vibrational frequencies were scaled by 0.9549

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.