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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

CCSD/cc-pVDZ

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 2736 2591   -37 A1   2628  
2 A1 2719 2576   -34 A1   2610  
3 A1 2019 1912   68 A1   1844  
4 A1 1176 1114   -12 A1   1126  
5 A1 1021 967   -18 A1   985  
6 A1 821 778   -21 A1   799  
7 A1 716 678   -24 A1   702  
8 A2 1477 1399           
9 A2 841 797           
10 B1 1972 1869           
11 B1 1043 988           
12 B1 764 724   -17 B1   741 B1 and B2 switched
13 B1 609 577   337 B1   240 B1 and B2 switched
14 B2 2709 2566   -44 B2   2610 B1 and B2 switched
15 B2 1720 1629           
16 B2 803 761   -275 B2   1036 B1 and B2 switched
17 B2 712 675   -110 B2   785 B1 and B2 switched
18 B2 475 450   -150 B2   600 B1 and B2 switched
19 E 2718 2575   -35 E   2610  
20 E 1976 1872   72 E   1800  
21 E 1579 1496   -138 E   1634  
22 E 1089 1032   -377 E   1409  
23 E 952 902   -134 E   1036  
24 E 905 857   -35 E   892  
25 E 800 758   48 E   710  
26 E 639 605   -13 E   618  
27 E 573 542           
The calculated vibrational frequencies were scaled by 0.9473

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.