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

B3LYP/6-31G

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 3136 3017   49 Ag   2968  
2 Ag 3024 2909   53 Ag   2856  
3 Ag 1530 1471   27 Ag   1444  
4 Ag 1422 1368   -29 Ag   1397  
5 Ag 1320 1270   -35 Ag   1305  
6 Ag 1156 1112   -16 Ag   1128  
7 Ag 1017 979   -36 Ag   1015  
8 Ag 817 786   -51 Ag   837  
9 Ag 431 415   -20 Ag   435  
10 Ag 400 385   -39 Ag   424  
11 Au 3133 3014   44 Au   2970  
12 Au 3018 2903   40 Au   2863  
13 Au 1517 1460   11 Au   1449  
14 Au 1396 1343   -26 Au   1369  
15 Au 1282 1233   -23 Au   1256  
16 Au 1119 1077   -59 Au   1136  
17 Au 1089 1047   -39 Au   1086  
18 Au 896 862   -19 Au   881  
19 Au 238 229   -59 Au   288  
20 Bg 3134 3015   47 Bg   2968  
21 Bg 3028 2913   57 Bg   2856  
22 Bg 1520 1462   3 Bg   1459  
23 Bg 1383 1331   -4 Bg   1335  
24 Bg 1232 1185   -32 Bg   1217  
25 Bg 1086 1045   -65 Bg   1110  
26 Bg 863 831   -22 Bg   853  
27 Bg 480 462   -28 Bg   490  
28 Bu 3136 3017   47 Bu   2970  
29 Bu 3033 2918   55 Bu   2863  
30 Bu 1528 1470   13 Bu   1457  
31 Bu 1430 1376   -2 Bu   1378  
32 Bu 1308 1258   -33 Bu   1291  
33 Bu 1065 1025   -27 Bu   1052  
34 Bu 822 791   -98 Bu   889  
35 Bu 609 586   -24 Bu   610  
36 Bu 258 248   -26 Bu   274  
The calculated vibrational frequencies were scaled by 0.962

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.