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Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

B2PLYP/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 2772 2631   3 A1   2628  
2 A1 2759 2619   9 A1   2610  
3 A1 2044 1940   96 A1   1844  
4 A1 1219 1157   31 A1   1126  
5 A1 1041 988   3 A1   985  
6 A1 829 787   -12 A1   799  
7 A1 727 690   -12 A1   702  
8 A2 1474 1399           
9 A2 865 821           
10 B1 1995 1894           
11 B1 1062 1008           
12 B1 777 738   -3 B1   741 B1 and B2 switched
13 B1 638 606   366 B1   240 B1 and B2 switched
14 B2 2753 2613   3 B2   2610 B1 and B2 switched
15 B2 1737 1649           
16 B2 818 776   -260 B2   1036 B1 and B2 switched
17 B2 727 690   -95 B2   785 B1 and B2 switched
18 B2 490 465   -135 B2   600 B1 and B2 switched
19 E 2761 2621   11 E   2610  
20 E 1999 1898   98 E   1800  
21 E 1594 1513   -121 E   1634  
22 E 1129 1071   -338 E   1409  
23 E 964 915   -121 E   1036  
24 E 928 881   -11 E   892  
25 E 813 772   62 E   710  
26 E 643 610   -8 E   618  
27 E 590 560           
The calculated vibrational frequencies were scaled by 0.9492

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.