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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

MP4=FULL/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 2738 2643   15 A1   2628  
2 A1 2721 2626   16 A1   2610  
3 A1 2009 1939   95 A1   1844  
4 A1 1160 1119   -7 A1   1126  
5 A1 1007 972   -13 A1   985  
6 A1 814 786   -13 A1   799  
7 A2 1479 1427   725 A1   702  
8 A2 842 813           
9 B1 1966 1898           
10 B1 1029 993           
11 B1 763 736           
12 B1 606 585   -156 B1   741 B1 and B2 switched
13 B2 2707 2613   2373 B1   240 B1 and B2 switched
14 B2 1699 1640   -970 B2   2610 B1 and B2 switched
15 B2 792 765           
16 B2 472 456   -580 B2   1036 B1 and B2 switched
17 E 2717 2622   1837 B2   785 B1 and B2 switched
18 E 1968 1900   -710 E   2610  
19 E 1563 1508   -292 E   1800  
20 E 1077 1040   -594 E   1634  
21 E 942 909   -500 E   1409  
22 E 894 863   -173 E   1036  
23 E 795 767   -125 E   892  
24 E 711 687   -23 E   710  
25 E 632 610   -8 E   618  
26 E 571 551           
The calculated vibrational frequencies were scaled by 0.9651

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.