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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

MP2/SDD

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 2800 2702   74 A1   2628  
2 A1 2763 2667   57 A1   2610  
3 A1 1888 1823   -21 A1   1844  
4 A1 1169 1128   2 A1   1126  
5 A1 996 962   -23 A1   985  
6 A1 792 764   -35 A1   799  
7 A1 713 688   -14 A1   702  
8 A2 1356 1309           
9 A2 771 744           
10 B1 1856 1792           
11 B1 1037 1001           
12 B1 745 719   -22 B1   741 B1 and B2 switched
13 B1 639 617   377 B1   240 B1 and B2 switched
14 B2 2744 2649   39 B2   2610 B1 and B2 switched
15 B2 1618 1561           
16 B2 777 750   -286 B2   1036 B1 and B2 switched
17 B2 682 658   -127 B2   785 B1 and B2 switched
18 B2 420 405   -195 B2   600 B1 and B2 switched
19 E 2753 2658   48 E   2610  
20 E 1853 1789   -11 E   1800  
21 E 1479 1428   -206 E   1634  
22 E 1090 1052   -357 E   1409  
23 E 936 904   -132 E   1036  
24 E 895 864   -28 E   892  
25 E 782 755   45 E   710  
26 E 602 581   -37 E   618  
27 E 515 497           
The calculated vibrational frequencies were scaled by 0.9653

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.