return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for B5H9 (pentaborane9)

mPW1PW91/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 2734 2620   -8 A1   2628  
2 A1 2719 2606   -4 A1   2610  
3 A1 2028 1944   100 A1   1844  
4 A1 1136 1089   -37 A1   1126  
5 A1 1000 958   -27 A1   985  
6 A1 816 782   -17 A1   799  
7 A1 709 680   -22 A1   702  
8 A2 1478 1416           
9 A2 854 818           
10 B1 1991 1908           
11 B1 1008 966           
12 B1 776 744   3 B1   741 B1 and B2 switched
13 B1 616 590   350 B1   240 B1 and B2 switched
14 B2 2707 2594   -16 B2   2610 B1 and B2 switched
15 B2 1697 1626           
16 B2 799 766   -270 B2   1036 B1 and B2 switched
17 B2 721 691   -94 B2   785 B1 and B2 switched
18 B2 483 463   -137 B2   600 B1 and B2 switched
19 E 2716 2603   -7 E   2610  
20 E 1989 1906   106 E   1800  
21 E 1565 1500   -134 E   1634  
22 E 1051 1007   -402 E   1409  
23 E 946 907   -129 E   1036  
24 E 903 866   -26 E   892  
25 E 803 770   60 E   710  
26 E 638 611   -7 E   618  
27 E 587 563           
The calculated vibrational frequencies were scaled by 0.9583

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.