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

Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2534 10 Ag 2524  
2 Ag 2146 42 Ag 2104  
3 Ag 1118 -62 Ag 1180  
4 Ag 815 21 Ag 794  
5 Au 823 -10 Au 833 B1 and B2 switched from experimental
6 B1g 2612 21 B1g 2591 B1 and B2 switched from experimental
7 B1g 888 -27 B1g 915 B1 and B2 switched from experimental
8 B1u 2024 109 B1u 1915 B1 and B2 switched from experimental
9 B1u 921 -52 B1u 973 B1 and B2 switched from experimental
10 B2g 1872 104 B2g 1768 B1 and B2 switched from experimental
11 B2g 871 21 B2g 850 B1 and B2 switched from experimental
12 B2u 2626 14 B2u 2612 B1 and B2 switched from experimental
13 B2u 810 -140 B2u 950 B1 and B2 switched from experimental
14 B2u 267 -101 B2u 368  
15 B3g 876 -136 B3g 1012  
16 B3u 2523 -2 B3u 2525  
17 B3u 1676 74 B3u 1602  
18 B3u 1119 -58 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9885

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.