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

M06-2X/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 Ag 3113 2949   -19 Ag   2968  
2 Ag 3050 2889   33 Ag   2856  
3 Ag 1545 1463   19 Ag   1444  
4 Ag 1437 1361   -36 Ag   1397  
5 Ag 1330 1260   -45 Ag   1305  
6 Ag 1151 1090   -38 Ag   1128  
7 Ag 1020 966   -49 Ag   1015  
8 Ag 856 810   -27 Ag   837  
9 Ag 433 410   -25 Ag   435  
10 Ag 393 372   -52 Ag   424  
11 Au 3111 2946   -24 Au   2970  
12 Au 3046 2885   22 Au   2863  
13 Au 1525 1445   -4 Au   1449  
14 Au 1405 1331   -38 Au   1369  
15 Au 1289 1221   -35 Au   1256  
16 Au 1147 1086   -50 Au   1136  
17 Au 1110 1052   -34 Au   1086  
18 Au 894 847   -34 Au   881  
19 Au 219 208   -80 Au   288  
20 Bg 3118 2953   -15 Bg   2968  
21 Bg 3051 2890   34 Bg   2856  
22 Bg 1526 1445   -14 Bg   1459  
23 Bg 1382 1309   -26 Bg   1335  
24 Bg 1250 1184   -33 Bg   1217  
25 Bg 1138 1078   -32 Bg   1110  
26 Bg 879 832   -21 Bg   853  
27 Bg 464 439   -51 Bg   490  
28 Bu 3120 2955   -15 Bu   2970  
29 Bu 3054 2893   30 Bu   2863  
30 Bu 1539 1458   1 Bu   1457  
31 Bu 1441 1365   -13 Bu   1378  
32 Bu 1328 1258   -33 Bu   1291  
33 Bu 1080 1023   -29 Bu   1052  
34 Bu 867 821   -68 Bu   889  
35 Bu 587 556   -54 Bu   610  
36 Bu 278 263   -11 Bu   274  
The calculated vibrational frequencies were scaled by 0.9472

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.