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Compare vibrational frequencies in CCCBDB for BH2NH2 (Boranamine)

MP4/6-311G**

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3617 3507   56 A1   3451  
2 A1 2590 2511   16 A1   2495  
3 A1 1646 1596   -29 A1   1625  
4 A1 1367 1326   -12 A1   1337  
5 A1 1165 1130   -95 A1   1225  
6 A2 880 853   90 A2   763 estimated from perturbation in nu4
7 B1 1013 982   -23 B1   1005  
8 B1 552 535   -135 B1   670 estimated from perturbation in nu4
9 B2 3719 3607   73 B2   3534  
10 B2 2668 2587   23 B2   2564  
11 B2 1143 1109   -22 B2   1131  
12 B2 737 715   120 B2   595 estimated from perturbation in nu4
The calculated vibrational frequencies were scaled by 0.9697

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.