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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

PBEPBE/6-31+G**

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 2674 2643   15 A1   2628  
2 A1 2659 2629   19 A1   2610  
3 A1 1985 1963   119 A1   1844  
4 A1 1123 1110   -16 A1   1126  
5 A1 984 973   -12 A1   985  
6 A1 797 788   -11 A1   799  
7 A1 697 689   -13 A1   702  
8 A2 1437 1421           
9 A2 850 840           
10 B1 1949 1927           
11 B1 991 980           
12 B1 770 761   20 B1   741 B1 and B2 switched
13 B1 615 608   368 B1   240 B1 and B2 switched
14 B2 2647 2617   7 B2   2610 B1 and B2 switched
15 B2 1649 1630           
16 B2 778 770   -266 B2   1036 B1 and B2 switched
17 B2 709 701   -84 B2   785 B1 and B2 switched
18 B2 481 475   -125 B2   600 B1 and B2 switched
19 E 2656 2626   16 E   2610  
20 E 1948 1925   125 E   1800  
21 E 1526 1509   -125 E   1634  
22 E 1043 1031   -378 E   1409  
23 E 924 914   -122 E   1036  
24 E 890 879   -13 E   892  
25 E 790 781   71 E   710  
26 E 625 618   0 E   618  
27 E 584 577           
The calculated vibrational frequencies were scaled by 0.9886

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.