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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

HF/3-21G

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 2883 2611   -17 A1   2628  
2 A1 2861 2591   -19 A1   2610  
3 A1 2008 1819   -25 A1   1844  
4 A1 1308 1184   58 A1   1126  
5 A1 1081 979   -6 A1   985  
6 A1 829 750   -49 A1   799  
7 A1 762 690   -12 A1   702  
8 A2 1444 1308           
9 A2 780 706           
10 B1 1930 1748           
11 B1 1147 1039           
12 B1 760 688   -53 B1   741 B1 and B2 switched
13 B1 666 603   363 B1   240 B1 and B2 switched
14 B2 2860 2590   -20 B2   2610 B1 and B2 switched
15 B2 1792 1623           
16 B2 873 790   -246 B2   1036 B1 and B2 switched
17 B2 750 679   -106 B2   785 B1 and B2 switched
18 B2 461 417   -183 B2   600 B1 and B2 switched
19 E 2869 2598   -12 E   2610  
20 E 1951 1767   -33 E   1800  
21 E 1628 1474   -160 E   1634  
22 E 1204 1090   -319 E   1409  
23 E 1021 924   -112 E   1036  
24 E 980 888   -4 E   892  
25 E 829 751   41 E   710  
26 E 673 609   -9 E   618  
27 E 561 508           
The calculated vibrational frequencies were scaled by 0.9056

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.