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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 2546 22 Ag 2524  
2 Ag 2157 53 Ag 2104  
3 Ag 1121 -59 Ag 1180  
4 Ag 807 13 Ag 794  
5 Au 822 -11 Au 833 B1 and B2 switched from experimental
6 B1g 2627 36 B1g 2591 B1 and B2 switched from experimental
7 B1g 892 -23 B1g 915 B1 and B2 switched from experimental
8 B1u 2034 119 B1u 1915 B1 and B2 switched from experimental
9 B1u 927 -46 B1u 973 B1 and B2 switched from experimental
10 B2g 1863 95 B2g 1768 B1 and B2 switched from experimental
11 B2g 871 21 B2g 850 B1 and B2 switched from experimental
12 B2u 2639 27 B2u 2612 B1 and B2 switched from experimental
13 B2u 829 -121 B2u 950 B1 and B2 switched from experimental
14 B2u 257 -111 B2u 368  
15 B3g 910 -102 B3g 1012  
16 B3u 2534 9 B3u 2525  
17 B3u 1677 75 B3u 1602  
18 B3u 1124 -53 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9813

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.