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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

QCISD(T)/TZVP

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 2749 2648   20 A1   2628  
2 A1 2734 2634   24 A1   2610  
3 A1 2008 1934   90 A1   1844  
4 A1 1200 1156   30 A1   1126  
5 A1 1026 988   3 A1   985  
6 A1 820 790   -9 A1   799  
7 A1 724 697   -5 A1   702  
8 A2 1480 1426           
9 A2 852 820           
10 B1 1958 1886           
11 B1 1052 1013           
12 B1 762 734   -7 B1   741 B1 and B2 switched
13 B1 618 595   355 B1   240 B1 and B2 switched
14 B2 2723 2623   13 B2   2610 B1 and B2 switched
15 B2 1715 1652           
16 B2 812 782   -254 B2   1036 B1 and B2 switched
17 B2 718 692   -93 B2   785 B1 and B2 switched
18 B2 481 463   -137 B2   600 B1 and B2 switched
19 E 2732 2632   22 E   2610  
20 E 1963 1891   91 E   1800  
21 E 1578 1520   -114 E   1634  
22 E 1113 1072   -337 E   1409  
23 E 945 910   -126 E   1036  
24 E 905 872   -20 E   892  
25 E 800 771   61 E   710  
26 E 638 614   -4 E   618  
27 E 579 557           
The calculated vibrational frequencies were scaled by 0.9632

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.