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

PBEPBE/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 3043 3015   47 Ag   2968  
2 Ag 2930 2904   48 Ag   2856  
3 Ag 1481 1467   23 Ag   1444  
4 Ag 1386 1374   -23 Ag   1397  
5 Ag 1281 1269   -36 Ag   1305  
6 Ag 1097 1087   -41 Ag   1128  
7 Ag 973 964   -51 Ag   1015  
8 Ag 809 802   -35 Ag   837  
9 Ag 418 415   -20 Ag   435  
10 Ag 388 384   -40 Ag   424  
11 Au 3040 3013   43 Au   2970  
12 Au 2924 2898   35 Au   2863  
13 Au 1466 1452   3 Au   1449  
14 Au 1346 1334   -35 Au   1369  
15 Au 1247 1236   -20 Au   1256  
16 Au 1058 1048   -88 Au   1136  
17 Au 1050 1040   -46 Au   1086  
18 Au 856 848   -33 Au   881  
19 Au 225 223   -65 Au   288  
20 Bg 3041 3013   45 Bg   2968  
21 Bg 2935 2909   53 Bg   2856  
22 Bg 1468 1455   -4 Bg   1459  
23 Bg 1324 1312   -23 Bg   1335  
24 Bg 1199 1188   -29 Bg   1217  
25 Bg 1038 1028   -82 Bg   1110  
26 Bg 841 833   -20 Bg   853  
27 Bg 448 444   -46 Bg   490  
28 Bu 3042 3015   45 Bu   2970  
29 Bu 2940 2913   50 Bu   2863  
30 Bu 1476 1462   5 Bu   1457  
31 Bu 1386 1374   -4 Bu   1378  
32 Bu 1274 1262   -29 Bu   1291  
33 Bu 1040 1031   -21 Bu   1052  
34 Bu 816 808   -81 Bu   889  
35 Bu 564 559   -51 Bu   610  
36 Bu 262 259   -15 Bu   274  
The calculated vibrational frequencies were scaled by 0.9909

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.