return to home page

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

Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

PBEPBE/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2532 8 Ag 2524  
2 Ag 2115 11 Ag 2104  
3 Ag 1138 -42 Ag 1180  
4 Ag 786 -8 Ag 794  
5 Au 820 -13 Au 833 B1 and B2 switched from experimental
6 B1g 2609 18 B1g 2591 B1 and B2 switched from experimental
7 B1g 896 -19 B1g 915 B1 and B2 switched from experimental
8 B1u 1969 54 B1u 1915 B1 and B2 switched from experimental
9 B1u 943 -30 B1u 973 B1 and B2 switched from experimental
10 B2g 1817 49 B2g 1768 B1 and B2 switched from experimental
11 B2g 868 18 B2g 850 B1 and B2 switched from experimental
12 B2u 2624 12 B2u 2612 B1 and B2 switched from experimental
13 B2u 859 -91 B2u 950 B1 and B2 switched from experimental
14 B2u 302 -66 B2u 368  
15 B3g 933 -79 B3g 1012  
16 B3u 2520 -5 B3u 2525  
17 B3u 1646 44 B3u 1602  
18 B3u 1132 -45 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9909

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.