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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

CCSD/6-31G(2df,p)

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 2778 2626   -2 A1   2628  
2 A1 2763 2613   3 A1   2610  
3 A1 2030 1919   75 A1   1844  
4 A1 1202 1136   10 A1   1126  
5 A1 1036 980   -5 A1   985  
6 A1 834 788   -11 A1   799  
7 A1 733 693   -9 A1   702  
8 A2 1494 1413           
9 A2 868 821           
10 B1 1980 1872           
11 B1 1061 1003           
12 B1 778 735   -6 B1   741 B1 and B2 switched
13 B1 621 587   347 B1   240 B1 and B2 switched
14 B2 2752 2602   -8 B2   2610 B1 and B2 switched
15 B2 1734 1640           
16 B2 824 779   -257 B2   1036 B1 and B2 switched
17 B2 723 684   -101 B2   785 B1 and B2 switched
18 B2 487 461   -139 B2   600 B1 and B2 switched
19 E 2760 2610   -0 E   2610  
20 E 1985 1876   76 E   1800  
21 E 1594 1507   -127 E   1634  
22 E 1110 1049   -360 E   1409  
23 E 963 911   -125 E   1036  
24 E 924 873   -19 E   892  
25 E 811 767   57 E   710  
26 E 652 616   -2 E   618  
27 E 588 556           
The calculated vibrational frequencies were scaled by 0.9455

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.