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

BLYP/6-31G(2df,p)

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 Ag 3003 2986   18 Ag   2968  
2 Ag 2886 2870   14 Ag   2856  
3 Ag 1448 1440   -4 Ag   1444  
4 Ag 1374 1367   -30 Ag   1397  
5 Ag 1287 1279   -26 Ag   1305  
6 Ag 1110 1104   -24 Ag   1128  
7 Ag 973 968   -47 Ag   1015  
8 Ag 811 806   -31 Ag   837  
9 Ag 427 424   -11 Ag   435  
10 Ag 399 397   -27 Ag   424  
11 Au 3001 2985   15 Au   2970  
12 Au 2877 2861   -2 Au   2863  
13 Au 1435 1427   -22 Au   1449  
14 Au 1347 1340   -29 Au   1369  
15 Au 1239 1232   -24 Au   1256  
16 Au 1078 1072   -64 Au   1136  
17 Au 1069 1063   -23 Au   1086  
18 Au 857 852   -29 Au   881  
19 Au 236 235   -53 Au   288  
20 Bg 3001 2984   16 Bg   2968  
21 Bg 2889 2873   17 Bg   2856  
22 Bg 1435 1427   -32 Bg   1459  
23 Bg 1322 1314   -21 Bg   1335  
24 Bg 1198 1191   -26 Bg   1217  
25 Bg 1067 1061   -49 Bg   1110  
26 Bg 833 829   -24 Bg   853  
27 Bg 472 470   -20 Bg   490  
28 Bu 3002 2985   15 Bu   2970  
29 Bu 2895 2879   16 Bu   2863  
30 Bu 1442 1434   -23 Bu   1457  
31 Bu 1372 1364   -14 Bu   1378  
32 Bu 1278 1271   -20 Bu   1291  
33 Bu 1032 1026   -26 Bu   1052  
34 Bu 844 839   -50 Bu   889  
35 Bu 589 585   -25 Bu   610  
36 Bu 257 256   -18 Bu   274  
The calculated vibrational frequencies were scaled by 0.9945

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.