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

Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2520 -4 Ag 2524  
2 Ag 2120 16 Ag 2104  
3 Ag 1098 -82 Ag 1180  
4 Ag 801 7 Ag 794  
5 Au 806 -27 Au 833 B1 and B2 switched from experimental
6 B1g 2604 13 B1g 2591 B1 and B2 switched from experimental
7 B1g 876 -39 B1g 915 B1 and B2 switched from experimental
8 B1u 2008 93 B1u 1915 B1 and B2 switched from experimental
9 B1u 909 -64 B1u 973 B1 and B2 switched from experimental
10 B2g 1854 86 B2g 1768 B1 and B2 switched from experimental
11 B2g 855 5 B2g 850 B1 and B2 switched from experimental
12 B2u 2621 9 B2u 2612 B1 and B2 switched from experimental
13 B2u 792 -158 B2u 950 B1 and B2 switched from experimental
14 B2u 260 -108 B2u 368  
15 B3g 857 -155 B3g 1012  
16 B3u 2508 -17 B3u 2525  
17 B3u 1658 56 B3u 1602  
18 B3u 1095 -82 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9887

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.