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

LSDA/3-21G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1       -2968 Ag   2968  
2       -2856 Ag   2856  
3       -1444 Ag   1444  
4       -1397 Ag   1397  
5       -1305 Ag   1305  
6       -1128 Ag   1128  
7       -1015 Ag   1015  
8       -837 Ag   837  
9       -435 Ag   435  
10       -424 Ag   424  
11       -2970 Au   2970  
12       -2863 Au   2863  
13       -1449 Au   1449  
14       -1369 Au   1369  
15       -1256 Au   1256  
16       -1136 Au   1136  
17       -1086 Au   1086  
18       -881 Au   881  
19       -288 Au   288  
20       -2968 Bg   2968  
21       -2856 Bg   2856  
22       -1459 Bg   1459  
23       -1335 Bg   1335  
24       -1217 Bg   1217  
25       -1110 Bg   1110  
26       -853 Bg   853  
27       -490 Bg   490  
28       -2970 Bu   2970  
29       -2863 Bu   2863  
30       -1457 Bu   1457  
31       -1378 Bu   1378  
32       -1291 Bu   1291  
33       -1052 Bu   1052  
34       -889 Bu   889  
35       -610 Bu   610  
36       -274 Bu   274  
The calculated vibrational frequencies were scaled by 0.982

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.