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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

BLYP/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 2682 2661   33 A1   2628  
2 A1 2670 2648   38 A1   2610  
3 A1 1959 1943   99 A1   1844  
4 A1 1168 1158   32 A1   1126  
5 A1 999 991   6 A1   985  
6 A1 793 786   -13 A1   799  
7 A1 697 691   -11 A1   702  
8 A2 1378 1367           
9 A2 821 814           
10 B1 1910 1894           
11 B1 1021 1013           
12 B1 744 738   -3 B1   741 B1 and B2 switched
13 B1 617 612   372 B1   240 B1 and B2 switched
14 B2 2665 2644   34 B2   2610 B1 and B2 switched
15 B2 1655 1641           
16 B2 782 776   -260 B2   1036 B1 and B2 switched
17 B2 691 685   -100 B2   785 B1 and B2 switched
18 B2 458 455   -145 B2   600 B1 and B2 switched
19 E 2673 2652   42 E   2610  
20 E 1914 1898   98 E   1800  
21 E 1516 1503   -131 E   1634  
22 E 1082 1073   -336 E   1409  
23 E 922 915   -121 E   1036  
24 E 894 887   -5 E   892  
25 E 774 768   58 E   710  
26 E 605 600   -18 E   618  
27 E 562 557           
The calculated vibrational frequencies were scaled by 0.9919

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.