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Compare vibrational frequencies in CCCBDB for BH3NH3 (borane ammonia)

AM1

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 3467 3306   -31 A1   3337  
2 A1 2720 2594   295 A1   2299  
3 A1 1516 1446   157 A1   1289  
4 A1 1356 1293   116 A1   1178  
5 A1 1060 1011   408 A1   603  
6 A2 238 227           
7 E 3363 3207   -211 E   3418  
8 E 2668 2544   138 E   2406  
9 E 1695 1617   6 E   1611  
10 E 1319 1258   72 E   1186  
11 E 1171 1117   74 E   1042  
12 E 835 796           
The calculated vibrational frequencies were scaled by 0.9535

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.