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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

CCSD(T)/aug-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 2712 2610   -18 A1   2628  
2 A1 2695 2594   -16 A1   2610  
3 A1 1975 1901   57 A1   1844  
4 A1 1160 1116   -10 A1   1126  
5 A1 1004 966   -19 A1   985  
6 A1 806 775   -24 A1   799  
7 A1 709 683   -19 A1   702  
8 A2 1452 1398           
9 A2 827 796           
10 B1 1927 1855           
11 B1 1022 984           
12 B1 755 726   -15 B1   741 B1 and B2 switched
13 B1 605 583   343 B1   240 B1 and B2 switched
14 B2 2680 2579   -31 B2   2610 B1 and B2 switched
15 B2 1688 1624           
16 B2 788 759   -277 B2   1036 B1 and B2 switched
17 B2 704 678   -107 B2   785 B1 and B2 switched
18 B2 469 452   -148 B2   600 B1 and B2 switched
19 E 2690 2589   -21 E   2610  
20 E 1929 1857   57 E   1800  
21 E 1550 1492   -142 E   1634  
22 E 1071 1031   -378 E   1409  
23 E 934 899   -137 E   1036  
24 E 886 853   -39 E   892  
25 E 786 757   47 E   710  
26 E 627 603   -15 E   618  
27 E 565 543           
The calculated vibrational frequencies were scaled by 0.9625

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.