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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

G3

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 2849 2849   221 A1   2628  
2 A1 2814 2814   204 A1   2610  
3 A1 2097 2097   253 A1   1844  
4 A1 1298 1298   172 A1   1126  
5 A1 1089 1089   104 A1   985  
6 A1 856 856   57 A1   799  
7 A1 757 757   55 A1   702  
8 A2 1499 1499           
9 A2 848 848           
10 B1 2030 2030           
11 B1 1142 1142           
12 B1 776 776   35 B1   741 B1 and B2 switched
13 B1 653 653   413 B1   240 B1 and B2 switched
14 B2 2830 2830   220 B2   2610 B1 and B2 switched
15 B2 1823 1823           
16 B2 870 870   -166 B2   1036 B1 and B2 switched
17 B2 739 739   -46 B2   785 B1 and B2 switched
18 B2 491 491   -109 B2   600 B1 and B2 switched
19 E 2838 2838   228 E   2610  
20 E 2040 2040   240 E   1800  
21 E 1661 1661   27 E   1634  
22 E 1201 1201   -208 E   1409  
23 E 1017 1017   -19 E   1036  
24 E 976 976   84 E   892  
25 E 826 826   116 E   710  
26 E 671 671   53 E   618  
27 E 582 582           
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.