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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

MP2/aug-cc-pVDZ

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 2757 2644   16 A1   2628  
2 A1 2736 2624   14 A1   2610  
3 A1 2004 1922   78 A1   1844  
4 A1 1158 1111   -15 A1   1126  
5 A1 1005 964   -21 A1   985  
6 A1 814 780   -19 A1   799  
7 A1 717 688   -14 A1   702  
8 A2 1500 1438           
9 A2 853 818           
10 B1 1965 1885           
11 B1 1025 983           
12 B1 773 742   1 B1   741 B1 and B2 switched
13 B1 616 590   350 B1   240 B1 and B2 switched
14 B2 2718 2607   -3 B2   2610 B1 and B2 switched
15 B2 1702 1632           
16 B2 797 764   -272 B2   1036 B1 and B2 switched
17 B2 718 689   -96 B2   785 B1 and B2 switched
18 B2 481 462   -138 B2   600 B1 and B2 switched
19 E 2729 2617   7 E   2610  
20 E 1966 1885   85 E   1800  
21 E 1568 1504   -130 E   1634  
22 E 1075 1030   -379 E   1409  
23 E 946 907   -129 E   1036  
24 E 894 857   -35 E   892  
25 E 801 768   58 E   710  
26 E 638 612   -6 E   618  
27 E 580 556           
The calculated vibrational frequencies were scaled by 0.959

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.