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Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

PBEPBEultrafine/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 Ag 2557 2542   12 Ag   2530  
2 Ag 2131 2119   31 Ag   2088  
3 Ag 1127 1120   -63 Ag   1183  
4 Ag 783 778   -12 Ag   790  
5 Au 805 800   -33 Au   833  
6 B1g 2640 2625   29 B1g   2596  
7 B1g 883 878   -37 B1g   915  
8 B1u 1995 1983   53 B1u   1930  
9 B1u 938 932   -40 B1u   973  
10 B2g 1816 1806   46 B2g   1760  
11 B2g 853 848   -12 B2g   860  
12 B2u 2654 2639   30 B2u   2609  
13 B2u 840 835   -114 B2u   949  
14 B2u 284 282   -86 B2u   369  
15 B3g 914 909   -111 B3g   1020  
16 B3u 2543 2528   9 B3u   2520  
17 B3u 1645 1636   33 B3u   1603  
18 B3u 1119 1112   -60 B3u   1172  
The calculated vibrational frequencies were scaled by 0.9942

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.