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

Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2542 18 Ag 2524  
2 Ag 2121 17 Ag 2104  
3 Ag 1121 -59 Ag 1180  
4 Ag 779 -15 Ag 794  
5 Au 801 -32 Au 833 B1 and B2 switched from experimental
6 B1g 2625 34 B1g 2591 B1 and B2 switched from experimental
7 B1g 880 -35 B1g 915 B1 and B2 switched from experimental
8 B1u 1985 70 B1u 1915 B1 and B2 switched from experimental
9 B1u 933 -40 B1u 973 B1 and B2 switched from experimental
10 B2g 1810 42 B2g 1768 B1 and B2 switched from experimental
11 B2g 849 -1 B2g 850 B1 and B2 switched from experimental
12 B2u 2638 26 B2u 2612 B1 and B2 switched from experimental
13 B2u 837 -113 B2u 950 B1 and B2 switched from experimental
14 B2u 285 -83 B2u 368  
15 B3g 910 -102 B3g 1012  
16 B3u 2528 3 B3u 2525  
17 B3u 1640 38 B3u 1602  
18 B3u 1114 -63 B3u 1177  
The calculated vibrational frequencies were scaled by 0.9942

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.