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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

CID/6-31G

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 2791 2610   -18 A1   2628  
2 A1 2772 2593   -17 A1   2610  
3 A1 1973 1845   1 A1   1844  
4 A1 1255 1173   47 A1   1126  
5 A1 1041 974   -11 A1   985  
6 A1 816 763   -36 A1   799  
7 A1 731 684   -18 A1   702  
8 A2 1401 1311           
9 A2 796 744           
10 B1 1918 1794           
11 B1 1085 1015           
12 B1 752 703   -38 B1   741 B1 and B2 switched
13 B1 663 620   380 B1   240 B1 and B2 switched
14 B2 2766 2587   -23 B2   2610 B1 and B2 switched
15 B2 1708 1597           
16 B2 822 769   -267 B2   1036 B1 and B2 switched
17 B2 735 687   -98 B2   785 B1 and B2 switched
18 B2 457 427   -173 B2   600 B1 and B2 switched
19 E 2774 2594   -16 E   2610  
20 E 1926 1801   1 E   1800  
21 E 1554 1453   -181 E   1634  
22 E 1155 1081   -328 E   1409  
23 E 966 903   -133 E   1036  
24 E 938 877   -15 E   892  
25 E 803 751   41 E   710  
26 E 637 596   -22 E   618  
27 E 567 530           
The calculated vibrational frequencies were scaled by 0.9352

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.