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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

B2PLYP=FULLultrafine/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 2743 2629   1 A1   2628  
2 A1 2728 2614   4 A1   2610  
3 A1 2014 1930   86 A1   1844  
4 A1 1157 1108   -18 A1   1126  
5 A1 1010 968   -17 A1   985  
6 A1 815 781   -18 A1   799  
7 A1 713 683   -19 A1   702  
8 A2 1441 1381           
9 A2 842 807           
10 B1 1968 1886           
11 B1 1025 983           
12 B1 761 729   -12 B1   741 B1 and B2 switched
13 B1 612 587   347 B1   240 B1 and B2 switched
14 B2 2715 2602   -8 B2   2610 B1 and B2 switched
15 B2 1681 1611           
16 B2 798 765   -271 B2   1036 B1 and B2 switched
17 B2 709 679   -106 B2   785 B1 and B2 switched
18 B2 471 452   -148 B2   600 B1 and B2 switched
19 E 2724 2610   0 E   2610  
20 E 1972 1890   90 E   1800  
21 E 1542 1478   -156 E   1634  
22 E 1071 1026   -383 E   1409  
23 E 942 903   -133 E   1036  
24 E 901 864   -28 E   892  
25 E 797 764   54 E   710  
26 E 631 605   -13 E   618  
27 E 573 549           
The calculated vibrational frequencies were scaled by 0.9582

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.