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

BLYP/cc-pVDZ

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 3000 3005   37 Ag   2968  
2 Ag 2874 2878   22 Ag   2856  
3 Ag 1417 1420   -24 Ag   1444  
4 Ag 1361 1364   -33 Ag   1397  
5 Ag 1274 1276   -29 Ag   1305  
6 Ag 1097 1099   -29 Ag   1128  
7 Ag 975 976   -39 Ag   1015  
8 Ag 808 809   -28 Ag   837  
9 Ag 424 425   -10 Ag   435  
10 Ag 405 405   -19 Ag   424  
11 Au 2999 3003   33 Au   2970  
12 Au 2864 2869   6 Au   2863  
13 Au 1403 1406   -43 Au   1449  
14 Au 1333 1335   -34 Au   1369  
15 Au 1228 1230   -26 Au   1256  
16 Au 1072 1074   -62 Au   1136  
17 Au 1060 1061   -25 Au   1086  
18 Au 858 859   -22 Au   881  
19 Au 237 237   -51 Au   288  
20 Bg 2998 3002   34 Bg   2968  
21 Bg 2875 2880   24 Bg   2856  
22 Bg 1403 1405   -54 Bg   1459  
23 Bg 1302 1304   -31 Bg   1335  
24 Bg 1184 1186   -31 Bg   1217  
25 Bg 1060 1061   -49 Bg   1110  
26 Bg 829 830   -23 Bg   853  
27 Bg 475 476   -14 Bg   490  
28 Bu 2998 3003   33 Bu   2970  
29 Bu 2882 2887   24 Bu   2863  
30 Bu 1413 1415   -42 Bu   1457  
31 Bu 1354 1356   -22 Bu   1378  
32 Bu 1262 1264   -27 Bu   1291  
33 Bu 1026 1028   -24 Bu   1052  
34 Bu 842 844   -45 Bu   889  
35 Bu 591 592   -18 Bu   610  
36 Bu 261 261   -13 Bu   274  
The calculated vibrational frequencies were scaled by 1.0016

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.