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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

LSDA/Def2TZVPP

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 2673 2673   45 A1   2628  
2 A1 2655 2655   45 A1   2610  
3 A1 2010 2010   166 A1   1844  
4 A1 1104 1104   -22 A1   1126  
5 A1 980 980   -5 A1   985  
6 A1 802 802   3 A1   799  
7 A1 696 696   -6 A1   702  
8 A2 1494 1494           
9 A2 863 863           
10 B1 1978 1978           
11 B1 965 965           
12 B1 790 790   49 B1   741 B1 and B2 switched
13 B1 610 610   370 B1   240 B1 and B2 switched
14 B2 2642 2642   32 B2   2610 B1 and B2 switched
15 B2 1673 1673           
16 B2 781 781   -255 B2   1036 B1 and B2 switched
17 B2 737 737   -48 B2   785 B1 and B2 switched
18 B2 500 500   -100 B2   600 B1 and B2 switched
19 E 2651 2651   41 E   2610  
20 E 1975 1975   175 E   1800  
21 E 1557 1557   -77 E   1634  
22 E 1013 1013   -396 E   1409  
23 E 936 936   -100 E   1036  
24 E 893 893   1 E   892  
25 E 798 798   88 E   710  
26 E 640 640   22 E   618  
27 E 600 600           
The calculated vibrational frequencies were scaled by 1

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.