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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

LSDA/6-311G*

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 2652 2609   -19 A1   2628  
2 A1 2638 2595   -15 A1   2610  
3 A1 2002 1970   126 A1   1844  
4 A1 1118 1100   -26 A1   1126  
5 A1 988 972   -13 A1   985  
6 A1 801 788   -11 A1   799  
7 A1 692 681   -21 A1   702  
8 A2 1470 1446           
9 A2 851 837           
10 B1 1975 1943           
11 B1 963 948           
12 B1 786 773   32 B1   741 B1 and B2 switched
13 B1 608 598   358 B1   240 B1 and B2 switched
14 B2 2625 2583   -27 B2   2610 B1 and B2 switched
15 B2 1654 1627           
16 B2 778 766   -270 B2   1036 B1 and B2 switched
17 B2 735 723   -62 B2   785 B1 and B2 switched
18 B2 502 494   -106 B2   600 B1 and B2 switched
19 E 2635 2592   -18 E   2610  
20 E 1970 1938   138 E   1800  
21 E 1538 1513   -121 E   1634  
22 E 1028 1012   -397 E   1409  
23 E 932 917   -119 E   1036  
24 E 887 872   -20 E   892  
25 E 795 782   72 E   710  
26 E 636 625   7 E   618  
27 E 595 585           
The calculated vibrational frequencies were scaled by 0.9837

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.