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

Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

LSDA/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2537 13 Ag 2524  
2 Ag 2149 45 Ag 2104  
3 Ag 1120 -60 Ag 1180  
4 Ag 816 22 Ag 794  
5 Au 825 -8 Au 833 B1 and B2 switched from experimental
6 B1g 2616 25 B1g 2591 B1 and B2 switched from experimental
7 B1g 889 -26 B1g 915 B1 and B2 switched from experimental
8 B1u 2026 111 B1u 1915 B1 and B2 switched from experimental
9 B1u 922 -51 B1u 973 B1 and B2 switched from experimental
10 B2g 1875 107 B2g 1768 B1 and B2 switched from experimental
11 B2g 872 22 B2g 850 B1 and B2 switched from experimental
12 B2u 2629 17 B2u 2612 B1 and B2 switched from experimental
13 B2u 811 -139 B2u 950 B1 and B2 switched from experimental
14 B2u 267 -101 B2u 368  
15 B3g 877 -135 B3g 1012  
16 B3u 2526 1 B3u 2525  
17 B3u 1678 76 B3u 1602  
18 B3u 1120 -57 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9899

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.