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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

QCISD/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 2754 2622   -6 A1   2628  
2 A1 2740 2609   -1 A1   2610  
3 A1 2051 1953   109 A1   1844  
4 A1 1238 1179   53 A1   1126  
5 A1 1058 1007   22 A1   985  
6 A1 838 798   -1 A1   799  
7 A1 734 699   -3 A1   702  
8 A2 1491 1420           
9 A2 867 826           
10 B1 1999 1904           
11 B1 1067 1016           
12 B1 786 748   7 B1   741 B1 and B2 switched
13 B1 639 609   369 B1   240 B1 and B2 switched
14 B2 2732 2602   -8 B2   2610 B1 and B2 switched
15 B2 1745 1662           
16 B2 825 785   -251 B2   1036 B1 and B2 switched
17 B2 739 704   -81 B2   785 B1 and B2 switched
18 B2 502 478   -122 B2   600 B1 and B2 switched
19 E 2740 2609   -1 E   2610  
20 E 2005 1909   109 E   1800  
21 E 1601 1525   -109 E   1634  
22 E 1138 1084   -325 E   1409  
23 E 970 923   -113 E   1036  
24 E 931 887   -5 E   892  
25 E 826 786   76 E   710  
26 E 651 620   2 E   618  
27 E 598 570           
The calculated vibrational frequencies were scaled by 0.9523

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.