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Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

PBEPBEultrafine/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 Ag 2582 2547   17 Ag   2530  
2 Ag 2161 2131   43 Ag   2088  
3 Ag 1160 1144   -39 Ag   1183  
4 Ag 796 786   -4 Ag   790  
5 Au 829 818   -15 Au   833  
6 B1g 2662 2625   29 B1g   2596  
7 B1g 913 900   -15 B1g   915  
8 B1u 2012 1984   54 B1u   1930  
9 B1u 960 947   -26 B1u   973  
10 B2g 1846 1820   60 B2g   1760  
11 B2g 877 865   5 B2g   860  
12 B2u 2675 2639   30 B2u   2609  
13 B2u 879 867   -82 B2u   949  
14 B2u 305 300   -68 B2u   369  
15 B3g 957 943   -77 B3g   1020  
16 B3u 2570 2535   15 B3u   2520  
17 B3u 1678 1655   52 B3u   1603  
18 B3u 1157 1141   -31 B3u   1172  
The calculated vibrational frequencies were scaled by 0.9863

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.