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Compare vibrational frequencies in CCCBDB for C6H6 (Fulvene)

DREIDING

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 A1 3024 2830   -258 A1   3088  
2 A1 3007 2814   -237 A1   3051  
3 A1 2956 2767   -241 A1   3008  
4 A1 2150 2012   380 A1   1632  
5 A1 1915 1793   307 A1   1486  
6 A1 1732 1621   172 A1   1449  
7 A1 1592 1490   148 A1   1342  
8 A1 1388 1299   217 A1   1082  
9 A1 1073 1005   19 A1   986  
10 A1 903 845   -49 A1   894  
11 A1 649 608   -33 A1   641  
12 A2 1554 1454    A2      
13 A2 1132 1060    A2      
14 A2 850 795   129 A2   666  
15 A2 561 525   31 A2   494  
16 B1 1543 1445   519 B1   926  
17 B1 1506 1410   503 B1   907  
18 B1 1083 1014   245 B1   769  
19 B1 751 703   90 B1   613  
20 B1 251 235    B1      
21 B2 3051 2856    B2      
22 B2 3023 2829   -275 B2   3104  
23 B2 3002 2810   -265 B2   3075  
24 B2 1902 1780   230 B2   1550  
25 B2 1625 1521   207 B2   1314  
26 B2 1481 1387   155 B2   1232  
27 B2 1325 1240   163 B2   1077  
28 B2 1203 1126   174 B2   952  
29 B2 753 705   -90 B2   795  
30 B2 451 422   72 B2   350  
The calculated vibrational frequencies were scaled by 0.936

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.