return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for NH2OH (hydroxylamine)

TPSSh/STO-3G

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 A' 3634 3634   -16 A'   3650  
2 A' 3309 3309   14 A'   3294  
3 A' 1829 1829   225 A'   1605  
4 A' 1540 1540   186 A'   1353  
5 A' 1249 1249   133 A'   1115  
6 A' 1091 1091   196 A'   895  
7 A" 3489 3489   130 A"   3359  
8 A" 1354 1354   59 A"   1295  
9 A" 195 195   -191 A"   386  
The calculated vibrational frequencies were scaled by 1

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.