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

Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

LSDA/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2537 13 Ag 2524  
2 Ag 2148 44 Ag 2104  
3 Ag 1121 -59 Ag 1180  
4 Ag 809 15 Ag 794  
5 Au 819 -14 Au 833 B1 and B2 switched from experimental
6 B1g 2619 28 B1g 2591 B1 and B2 switched from experimental
7 B1g 888 -27 B1g 915 B1 and B2 switched from experimental
8 B1u 2022 107 B1u 1915 B1 and B2 switched from experimental
9 B1u 924 -49 B1u 973 B1 and B2 switched from experimental
10 B2g 1859 91 B2g 1768 B1 and B2 switched from experimental
11 B2g 868 18 B2g 850 B1 and B2 switched from experimental
12 B2u 2631 19 B2u 2612 B1 and B2 switched from experimental
13 B2u 815 -135 B2u 950 B1 and B2 switched from experimental
14 B2u 262 -106 B2u 368  
15 B3g 889 -123 B3g 1012  
16 B3u 2526 1 B3u 2525  
17 B3u 1669 67 B3u 1602  
18 B3u 1122 -55 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9813

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.