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Compare vibrational frequencies in CCCBDB for BH3NH3 (borane ammonia)

B1B95/aug-cc-pVDZ

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 3496 3349   12 A1   3337  
2 A1 2447 2344   45 A1   2299  
3 A1 1314 1258   -30 A1   1289  
4 A1 1176 1126   -51 A1   1178  
5 A1 684 656   53 A1   603  
6 A2 264 253           
7 E 3615 3463   45 E   3418  
8 E 2510 2404   -2 E   2406  
9 E 1645 1575   -35 E   1611  
10 E 1176 1127   -59 E   1186  
11 E 1060 1015   -27 E   1042  
12 E 642 615           
The calculated vibrational frequencies were scaled by 0.9579

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.