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/6-311G**

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 2555 2524   -6 Ag   2530  
2 Ag 2156 2129   41 Ag   2088  
3 Ag 1127 1113   -70 Ag   1183  
4 Ag 819 809   19 Ag   790  
5 Au 834 824   -9 Au   833  
6 B1g 2638 2605   9 B1g   2596  
7 B1g 897 886   -29 B1g   915  
8 B1u 2031 2006   76 B1u   1930  
9 B1u 934 923   -50 B1u   973  
10 B2g 1878 1855   95 B2g   1760  
11 B2g 885 874   14 B2g   860  
12 B2u 2652 2619   10 B2u   2609  
13 B2u 820 809   -140 B2u   949  
14 B2u 271 268   -101 B2u   369  
15 B3g 893 882   -138 B3g   1020  
16 B3u 2544 2513   -7 B3u   2520  
17 B3u 1679 1658   55 B3u   1603  
18 B3u 1125 1111   -61 B3u   1172  
The calculated vibrational frequencies were scaled by 0.9877

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.