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

Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2705 181 Ag 2524  
2 Ag 2096 -8 Ag 2104  
3 Ag 1188 8 Ag 1180  
4 Ag 752 -42 Ag 794  
5 Au 832 -1 Au 833 B1 and B2 switched from experimental
6 B1g 2841 250 B1g 2591 B1 and B2 switched from experimental
7 B1g 913 -2 B1g 915 B1 and B2 switched from experimental
8 B1u 2001 86 B1u 1915 B1 and B2 switched from experimental
9 B1u 977 4 B1u 973 B1 and B2 switched from experimental
10 B2g 1670 -98 B2g 1768 B1 and B2 switched from experimental
11 B2g 844 -6 B2g 850 B1 and B2 switched from experimental
12 B2u 2843 231 B2u 2612 B1 and B2 switched from experimental
13 B2u 916 -34 B2u 950 B1 and B2 switched from experimental
14 B2u 304 -64 B2u 368  
15 B3g 1034 22 B3g 1012  
16 B3u 2705 180 B3u 2525  
17 B3u 1501 -101 B3u 1602  
18 B3u 1182 5 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9136

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.