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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

MP2=FULL/6-311G*

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 2754 2608   -20 A1   2628  
2 A1 2736 2591   -19 A1   2610  
3 A1 2032 1924   80 A1   1844  
4 A1 1199 1135   9 A1   1126  
5 A1 1025 971   -14 A1   985  
6 A1 826 782   -17 A1   799  
7 A1 725 687   -15 A1   702  
8 A2 1508 1428           
9 A2 868 822           
10 B1 1997 1891           
11 B1 1039 984           
12 B1 788 746   5 B1   741 B1 and B2 switched
13 B1 623 590   350 B1   240 B1 and B2 switched
14 B2 2723 2579   -31 B2   2610 B1 and B2 switched
15 B2 1705 1615           
16 B2 814 771   -265 B2   1036 B1 and B2 switched
17 B2 736 697   -88 B2   785 B1 and B2 switched
18 B2 503 476   -124 B2   600 B1 and B2 switched
19 E 2732 2587   -23 E   2610  
20 E 1999 1893   93 E   1800  
21 E 1574 1490   -144 E   1634  
22 E 1106 1048   -361 E   1409  
23 E 958 907   -129 E   1036  
24 E 909 861   -31 E   892  
25 E 820 777   67 E   710  
26 E 649 615   -3 E   618  
27 E 595 564           
The calculated vibrational frequencies were scaled by 0.9471

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.