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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2568 44 Ag 2524  
2 Ag 2127 23 Ag 2104  
3 Ag 1122 -58 Ag 1180  
4 Ag 809 15 Ag 794  
5 Au 856 23 Au 833 B1 and B2 switched from experimental
6 B1g 2661 70 B1g 2591 B1 and B2 switched from experimental
7 B1g 876 -39 B1g 915 B1 and B2 switched from experimental
8 B1u 1972 57 B1u 1915 B1 and B2 switched from experimental
9 B1u 940 -33 B1u 973 B1 and B2 switched from experimental
10 B2g 1843 75 B2g 1768 B1 and B2 switched from experimental
11 B2g 883 33 B2g 850 B1 and B2 switched from experimental
12 B2u 2673 61 B2u 2612 B1 and B2 switched from experimental
13 B2u 830 -120 B2u 950 B1 and B2 switched from experimental
14 B2u 302 -66 B2u 368  
15 B3g 970 -42 B3g 1012  
16 B3u 2559 34 B3u 2525  
17 B3u 1654 52 B3u 1602  
18 B3u 1134 -43 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9836

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.