return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

PBEPBE/cc-pVTZ

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 2661 2643   15 A1   2628  
2 A1 2648 2630   20 A1   2610  
3 A1 1972 1958   114 A1   1844  
4 A1 1110 1102   -24 A1   1126  
5 A1 977 970   -15 A1   985  
6 A1 794 788   -11 A1   799  
7 A1 695 690   -12 A1   702  
8 A2 1442 1432           
9 A2 846 840           
10 B1 1933 1920           
11 B1 982 975           
12 B1 764 759   18 B1   741 B1 and B2 switched
13 B1 607 603   363 B1   240 B1 and B2 switched
14 B2 2636 2618   8 B2   2610 B1 and B2 switched
15 B2 1654 1642           
16 B2 783 777   -259 B2   1036 B1 and B2 switched
17 B2 710 705   -80 B2   785 B1 and B2 switched
18 B2 478 475   -125 B2   600 B1 and B2 switched
19 E 2645 2627   17 E   2610  
20 E 1933 1919   119 E   1800  
21 E 1530 1519   -115 E   1634  
22 E 1029 1022   -387 E   1409  
23 E 919 912   -124 E   1036  
24 E 885 879   -13 E   892  
25 E 787 781   71 E   710  
26 E 625 621   3 E   618  
27 E 585 581           
The calculated vibrational frequencies were scaled by 0.9931

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.