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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

mPW1PW91/6-311G**

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 2725 2607   -21 A1   2628  
2 A1 2712 2594   -16 A1   2610  
3 A1 2017 1929   85 A1   1844  
4 A1 1155 1105   -21 A1   1126  
5 A1 1008 964   -21 A1   985  
6 A1 818 783   -16 A1   799  
7 A1 715 684   -18 A1   702  
8 A2 1482 1418           
9 A2 862 824           
10 B1 1975 1890           
11 B1 1022 977           
12 B1 777 743   2 B1   741 B1 and B2 switched
13 B1 621 595   355 B1   240 B1 and B2 switched
14 B2 2701 2584   -26 B2   2610 B1 and B2 switched
15 B2 1703 1629           
16 B2 808 773   -263 B2   1036 B1 and B2 switched
17 B2 725 694   -91 B2   785 B1 and B2 switched
18 B2 488 467   -133 B2   600 B1 and B2 switched
19 E 2710 2593   -17 E   2610  
20 E 1975 1890   90 E   1800  
21 E 1572 1504   -130 E   1634  
22 E 1071 1024   -385 E   1409  
23 E 947 906   -130 E   1036  
24 E 911 872   -20 E   892  
25 E 807 772   62 E   710  
26 E 643 615   -3 E   618  
27 E 594 568           
The calculated vibrational frequencies were scaled by 0.9567

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.