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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

M06-2X/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 A1 2789 2651   23 A1   2628  
2 A1 2769 2631   21 A1   2610  
3 A1 2049 1947   103 A1   1844  
4 A1 1181 1122   -4 A1   1126  
5 A1 1026 975   -10 A1   985  
6 A1 827 786   -13 A1   799  
7 A1 726 690   -12 A1   702  
8 A2 1511 1436           
9 A2 865 822           
10 B1 2005 1906           
11 B1 1043 991           
12 B1 799 759   18 B1   741 B1 and B2 switched
13 B1 630 599   359 B1   240 B1 and B2 switched
14 B2 2772 2635   25 B2   2610 B1 and B2 switched
15 B2 1739 1653           
16 B2 818 778   -258 B2   1036 B1 and B2 switched
17 B2 730 694   -91 B2   785 B1 and B2 switched
18 B2 497 473   -127 B2   600 B1 and B2 switched
19 E 2781 2643   33 E   2610  
20 E 2006 1907   107 E   1800  
21 E 1605 1525   -109 E   1634  
22 E 1100 1045   -364 E   1409  
23 E 961 914   -122 E   1036  
24 E 926 880   -12 E   892  
25 E 814 774   64 E   710  
26 E 654 622   4 E   618  
27 E 603 573           
The calculated vibrational frequencies were scaled by 0.9504

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.