return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.035933
Nuclear repulsion energy25.787906
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at AM1
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3435 3276 61.38      
2 A' 3392 3234 0.30      
3 A' 1784 1701 1.34      
4 A' 1612 1537 5.83      
5 A' 1469 1401 43.07      
6 A' 1297 1237 32.76      
7 A" 3340 3185 2.92      
8 A" 1514 1443 4.00      
9 A" 339 323 151.51      

Unscaled Zero Point Vibrational Energy (zpe) 9090.8 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 8668.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at AM1
ABC
6.58155 0.95155 0.94600

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.009 0.646 0.000
O2 0.009 -0.696 0.000
H3 0.953 -0.944 0.000
H4 -0.526 0.944 0.813
H5 -0.526 0.944 -0.813

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.34171.84891.01811.0181
O21.34170.97581.90711.9071
H31.84890.97582.53252.5325
H41.01811.90712.53251.6262
H51.01811.90712.53251.6262

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 104.736 O2 N1 H4 107.032
O2 N1 H5 107.032 H4 N1 H5 106.001
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability