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

Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

LSDA/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2534 10 Ag 2524  
2 Ag 2152 48 Ag 2104  
3 Ag 1118 -62 Ag 1180  
4 Ag 811 17 Ag 794  
5 Au 820 -13 Au 833 B1 and B2 switched from experimental
6 B1g 2612 21 B1g 2591 B1 and B2 switched from experimental
7 B1g 887 -28 B1g 915 B1 and B2 switched from experimental
8 B1u 2027 112 B1u 1915 B1 and B2 switched from experimental
9 B1u 922 -51 B1u 973 B1 and B2 switched from experimental
10 B2g 1861 93 B2g 1768 B1 and B2 switched from experimental
11 B2g 869 19 B2g 850 B1 and B2 switched from experimental
12 B2u 2625 13 B2u 2612 B1 and B2 switched from experimental
13 B2u 815 -135 B2u 950 B1 and B2 switched from experimental
14 B2u 268 -100 B2u 368  
15 B3g 887 -125 B3g 1012  
16 B3u 2521 -4 B3u 2525  
17 B3u 1669 67 B3u 1602  
18 B3u 1118 -59 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9839

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.