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

B3LYP/CEP-31G

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 3131 3032   64 Ag   2968  
2 Ag 3022 2927   71 Ag   2856  
3 Ag 1494 1446   2 Ag   1444  
4 Ag 1399 1355   -42 Ag   1397  
5 Ag 1298 1257   -48 Ag   1305  
6 Ag 1137 1101   -27 Ag   1128  
7 Ag 1010 978   -37 Ag   1015  
8 Ag 803 778   -59 Ag   837  
9 Ag 421 407   -28 Ag   435  
10 Ag 386 374   -50 Ag   424  
11 Au 3124 3025   55 Au   2970  
12 Au 3018 2922   59 Au   2863  
13 Au 1483 1436   -13 Au   1449  
14 Au 1375 1332   -37 Au   1369  
15 Au 1252 1212   -44 Au   1256  
16 Au 1107 1072   -64 Au   1136  
17 Au 1088 1054   -32 Au   1086  
18 Au 885 857   -24 Au   881  
19 Au 228 221   -67 Au   288  
20 Bg 3129 3030   62 Bg   2968  
21 Bg 3025 2929   73 Bg   2856  
22 Bg 1481 1434   -25 Bg   1459  
23 Bg 1358 1315   -20 Bg   1335  
24 Bg 1208 1170   -47 Bg   1217  
25 Bg 1085 1051   -59 Bg   1110  
26 Bg 851 824   -29 Bg   853  
27 Bg 466 452   -38 Bg   490  
28 Bu 3135 3036   66 Bu   2970  
29 Bu 3028 2933   70 Bu   2863  
30 Bu 1488 1441   -16 Bu   1457  
31 Bu 1402 1358   -20 Bu   1378  
32 Bu 1284 1243   -48 Bu   1291  
33 Bu 1041 1009   -43 Bu   1052  
34 Bu 819 793   -96 Bu   889  
35 Bu 589 570   -40 Bu   610  
36 Bu 253 245   -29 Bu   274  
The calculated vibrational frequencies were scaled by 0.9684

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.