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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

B2PLYP/Def2TZVPP

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 2743 2743   115 A1   2628  
2 A1 2730 2730   120 A1   2610  
3 A1 2013 2013   169 A1   1844  
4 A1 1174 1174   48 A1   1126  
5 A1 1017 1017   32 A1   985  
6 A1 820 820   21 A1   799  
7 A1 720 720   18 A1   702  
8 A2 1481 1481           
9 A2 868 868           
10 B1 1966 1966           
11 B1 1043 1043           
12 B1 768 768   27 B1   741 B1 and B2 switched
13 B1 624 624   384 B1   240 B1 and B2 switched
14 B2 2723 2723   113 B2   2610 B1 and B2 switched
15 B2 1720 1720           
16 B2 817 817   -219 B2   1036 B1 and B2 switched
17 B2 721 721   -64 B2   785 B1 and B2 switched
18 B2 483 483   -117 B2   600 B1 and B2 switched
19 E 2731 2731   121 E   2610  
20 E 1969 1969   169 E   1800  
21 E 1583 1583   -51 E   1634  
22 E 1092 1092   -317 E   1409  
23 E 953 953   -83 E   1036  
24 E 918 918   26 E   892  
25 E 804 804   94 E   710  
26 E 644 644   26 E   618  
27 E 590 590           
The calculated vibrational frequencies were scaled by 1

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.