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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

B3LYP/6-31+G**

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 2728 2631   3 A1   2628  
2 A1 2715 2618   8 A1   2610  
3 A1 2008 1936   92 A1   1844  
4 A1 1176 1134   8 A1   1126  
5 A1 1016 980   -5 A1   985  
6 A1 815 786   -13 A1   799  
7 A1 714 688   -14 A1   702  
8 A2 1445 1393           
9 A2 856 826           
10 B1 1961 1891           
11 B1 1042 1005           
12 B1 764 736   -5 B1   741 B1 and B2 switched
13 B1 631 609   369 B1   240 B1 and B2 switched
14 B2 2709 2612   2 B2   2610 B1 and B2 switched
15 B2 1699 1638           
16 B2 807 778   -258 B2   1036 B1 and B2 switched
17 B2 712 687   -98 B2   785 B1 and B2 switched
18 B2 476 459   -141 B2   600 B1 and B2 switched
19 E 2717 2620   10 E   2610  
20 E 1964 1893   93 E   1800  
21 E 1562 1506   -128 E   1634  
22 E 1096 1057   -352 E   1409  
23 E 949 915   -121 E   1036  
24 E 919 886   -6 E   892  
25 E 799 771   61 E   710  
26 E 634 611   -7 E   618  
27 E 586 565           
The calculated vibrational frequencies were scaled by 0.9642

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.