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

Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

LSDA/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2536 12 Ag 2524  
2 Ag 2136 32 Ag 2104  
3 Ag 1114 -66 Ag 1180  
4 Ag 807 13 Ag 794  
5 Au 816 -17 Au 833 B1 and B2 switched from experimental
6 B1g 2620 29 B1g 2591 B1 and B2 switched from experimental
7 B1g 884 -31 B1g 915 B1 and B2 switched from experimental
8 B1u 2012 97 B1u 1915 B1 and B2 switched from experimental
9 B1u 923 -50 B1u 973 B1 and B2 switched from experimental
10 B2g 1856 88 B2g 1768 B1 and B2 switched from experimental
11 B2g 864 14 B2g 850 B1 and B2 switched from experimental
12 B2u 2632 20 B2u 2612 B1 and B2 switched from experimental
13 B2u 809 -141 B2u 950 B1 and B2 switched from experimental
14 B2u 265 -103 B2u 368  
15 B3g 879 -133 B3g 1012  
16 B3u 2526 1 B3u 2525  
17 B3u 1667 65 B3u 1602  
18 B3u 1115 -62 B3u 1177  
The calculated vibrational frequencies were scaled by 0.984

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.