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: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-131.582906
Energy at 298.15K-131.586824
HF Energy-131.040828
Nuclear repulsion energy39.376354
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 QCISD(T)=FULL/6-311+G(3df,2p)
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' 3867 3867        
2 A' 3477 3477        
3 A' 1678 1678        
4 A' 1415 1415        
5 A' 1163 1163        
6 A' 945 945        
7 A" 3559 3559        
8 A" 1343 1343        
9 A" 425 425        

Unscaled Zero Point Vibrational Energy (zpe) 8936.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8936.6 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 QCISD(T)=FULL/6-311+G(3df,2p)
ABC
6.45478 0.85425 0.85301

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.703 0.000
O2 -0.010 -0.734 0.000
H3 -0.947 -0.941 0.000
H4 0.552 0.948 0.809
H5 0.552 0.948 -0.809

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43691.89181.01561.0156
O21.43690.95901.94951.9495
H31.89180.95902.54362.5436
H41.01561.94952.54361.6186
H51.01561.94952.54361.6186

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.459 O2 N1 H4 103.970
O2 N1 H5 103.970 H4 N1 H5 105.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability