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 B2H6 (Diborane)

LSDA/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 2586 2537   7 Ag   2530  
2 Ag 2189 2148   60 Ag   2088  
3 Ag 1142 1121   -62 Ag   1183  
4 Ag 824 809   19 Ag   790  
5 Au 835 819   -14 Au   833  
6 B1g 2669 2619   23 B1g   2596  
7 B1g 905 888   -27 B1g   915  
8 B1u 2060 2022   92 B1u   1930  
9 B1u 942 924   -48 B1u   973  
10 B2g 1894 1859   99 B2g   1760  
11 B2g 884 867   7 B2g   860  
12 B2u 2681 2631   22 B2u   2609  
13 B2u 831 815   -134 B2u   949  
14 B2u 267 262   -106 B2u   369  
15 B3g 906 889   -131 B3g   1020  
16 B3u 2574 2526   6 B3u   2520  
17 B3u 1701 1669   66 B3u   1603  
18 B3u 1144 1122   -50 B3u   1172  
The calculated vibrational frequencies were scaled by 0.9813

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.