return to home page

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 2549 25 Ag 2524  
2 Ag 2124 20 Ag 2104  
3 Ag 1125 -55 Ag 1180  
4 Ag 802 8 Ag 794  
5 Au 834 1 Au 833 B1 and B2 switched from experimental
6 B1g 2633 42 B1g 2591 B1 and B2 switched from experimental
7 B1g 905 -10 B1g 915 B1 and B2 switched from experimental
8 B1u 1978 63 B1u 1915 B1 and B2 switched from experimental
9 B1u 940 -33 B1u 973 B1 and B2 switched from experimental
10 B2g 1824 56 B2g 1768 B1 and B2 switched from experimental
11 B2g 877 27 B2g 850 B1 and B2 switched from experimental
12 B2u 2647 35 B2u 2612 B1 and B2 switched from experimental
13 B2u 845 -105 B2u 950 B1 and B2 switched from experimental
14 B2u 304 -64 B2u 368  
15 B3g 918 -94 B3g 1012  
16 B3u 2536 11 B3u 2525  
17 B3u 1631 29 B3u 1602  
18 B3u 1136 -41 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9797

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.