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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

CCSD(T)/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 2692 2592   -36 A1   2628  
2 A1 2676 2576   -34 A1   2610  
3 A1 1992 1918   74 A1   1844  
4 A1 1194 1149   23 A1   1126  
5 A1 1017 979   -6 A1   985  
6 A1 814 784   -15 A1   799  
7 A1 714 687   -15 A1   702  
8 A2 1456 1402           
9 A2 835 804           
10 B1 1948 1875           
11 B1 1030 991           
12 B1 766 737   -4 B1   741 B1 and B2 switched
13 B1 609 587   347 B1   240 B1 and B2 switched
14 B2 2666 2567   -43 B2   2610 B1 and B2 switched
15 B2 1683 1620           
16 B2 801 771   -265 B2   1036 B1 and B2 switched
17 B2 719 693   -92 B2   785 B1 and B2 switched
18 B2 488 470   -130 B2   600 B1 and B2 switched
19 E 2675 2575   -35 E   2610  
20 E 1951 1878   78 E   1800  
21 E 1550 1492   -142 E   1634  
22 E 1097 1056   -353 E   1409  
23 E 937 902   -134 E   1036  
24 E 895 862   -30 E   892  
25 E 801 771   61 E   710  
26 E 634 610   -8 E   618  
27 E 576 555           
The calculated vibrational frequencies were scaled by 0.9626

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.