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

B1B95/STO-3G

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 3424 3023   55 Ag   2968  
2 Ag 3283 2899   43 Ag   2856  
3 Ag 1637 1445   1 Ag   1444  
4 Ag 1511 1334   -63 Ag   1397  
5 Ag 1396 1232   -73 Ag   1305  
6 Ag 1186 1048   -80 Ag   1128  
7 Ag 1086 959   -56 Ag   1015  
8 Ag 898 793   -44 Ag   837  
9 Ag 479 423   -12 Ag   435  
10 Ag 399 352   -72 Ag   424  
11 Au 3423 3022   52 Au   2970  
12 Au 3284 2900   37 Au   2863  
13 Au 1630 1439   -10 Au   1449  
14 Au 1479 1306   -63 Au   1369  
15 Au 1330 1175   -81 Au   1256  
16 Au 1224 1081   -55 Au   1136  
17 Au 1141 1008   -78 Au   1086  
18 Au 951 840   -41 Au   881  
19 Au 227 201   -87 Au   288  
20 Bg 3426 3025   57 Bg   2968  
21 Bg 3290 2905   49 Bg   2856  
22 Bg 1626 1436   -23 Bg   1459  
23 Bg 1429 1262   -73 Bg   1335  
24 Bg 1287 1137   -80 Bg   1217  
25 Bg 1224 1081   -29 Bg   1110  
26 Bg 915 808   -45 Bg   853  
27 Bg 472 417   -73 Bg   490  
28 Bu 3427 3026   56 Bu   2970  
29 Bu 3289 2904   41 Bu   2863  
30 Bu 1630 1439   -18 Bu   1457  
31 Bu 1510 1334   -44 Bu   1378  
32 Bu 1370 1210   -81 Bu   1291  
33 Bu 1110 980   -72 Bu   1052  
34 Bu 963 850   -39 Bu   889  
35 Bu 609 538   -72 Bu   610  
36 Bu 287 253   -21 Bu   274  
The calculated vibrational frequencies were scaled by 0.883

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.