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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

BLYP/6-31G

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 2705 2685   57 A1   2628  
2 A1 2688 2668   58 A1   2610  
3 A1 1912 1897   53 A1   1844  
4 A1 1177 1168   42 A1   1126  
5 A1 994 986   1 A1   985  
6 A1 783 777   -22 A1   799  
7 A1 699 694   -8 A1   702  
8 A2 1322 1312           
9 A2 795 789           
10 B1 1871 1857           
11 B1 1028 1020           
12 B1 733 728   -13 B1   741 B1 and B2 switched
13 B1 628 623   383 B1   240 B1 and B2 switched
14 B2 2685 2664   54 B2   2610 B1 and B2 switched
15 B2 1613 1601           
16 B2 783 777   -259 B2   1036 B1 and B2 switched
17 B2 692 687   -98 B2   785 B1 and B2 switched
18 B2 438 434   -166 B2   600 B1 and B2 switched
19 E 2694 2673   63 E   2610  
20 E 1871 1857   57 E   1800  
21 E 1474 1463   -171 E   1634  
22 E 1085 1077   -332 E   1409  
23 E 921 914   -122 E   1036  
24 E 900 893   1 E   892  
25 E 775 769   59 E   710  
26 E 595 591   -27 E   618  
27 E 553 549           
The calculated vibrational frequencies were scaled by 0.9924

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.