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Compare vibrational frequencies in CCCBDB for BH2NH2 (Boranamine)

CCSD(T)/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 3612 3485   34 A1   3451  
2 A1 2581 2490   -5 A1   2495  
3 A1 1647 1589   -36 A1   1625  
4 A1 1366 1318   -19 A1   1337  
5 A1 1164 1123   -102 A1   1225  
6 A2 874 843   80 A2   763 estimated from perturbation in nu4
7 B1 1009 974   -31 B1   1005  
8 B1 556 536   -134 B1   670 estimated from perturbation in nu4
9 B2 3712 3581   47 B2   3534  
10 B2 2657 2563   -1 B2   2564  
11 B2 1143 1103   -28 B2   1131  
12 B2 737 711   116 B2   595 estimated from perturbation in nu4
The calculated vibrational frequencies were scaled by 0.9647

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.