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/6-31G*

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/6-31G*
 hartrees
Energy at 0K-131.355757
Energy at 298.15K-131.359646
HF Energy-130.975300
Nuclear repulsion energy38.883591
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/6-31G*
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' 3739 3739        
2 A' 3403 3403        
3 A' 1714 1714        
4 A' 1450 1450        
5 A' 1208 1208        
6 A' 924 924        
7 A" 3501 3501        
8 A" 1342 1342        
9 A" 403 403        

Unscaled Zero Point Vibrational Energy (zpe) 8842.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8842.0 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/6-31G*
ABC
6.24542 0.83339 0.83193

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.012 0.716 0.000
O2 -0.012 -0.744 0.000
H3 -0.965 -0.937 0.000
H4 0.572 0.940 0.813
H5 0.572 0.940 -0.813

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45961.90771.02541.0254
O21.45960.97291.95861.9586
H31.90770.97292.55822.5582
H41.02541.95862.55821.6258
H51.02541.95862.55821.6258

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.425 O2 N1 H4 102.625
O2 N1 H5 102.625 H4 N1 H5 104.888
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability