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: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-131.395574
Energy at 298.15K-131.399432
HF Energy-130.995098
Nuclear repulsion energy39.019452
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 MP4=FULL/cc-pVDZ
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' 3840 3706        
2 A' 3427 3308        
3 A' 1668 1610        
4 A' 1426 1376        
5 A' 1184 1142        
6 A' 912 880        
7 A" 3514 3391        
8 A" 1334 1288        
9 A" 370 357        

Unscaled Zero Point Vibrational Energy (zpe) 8837.5 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 8529.1 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 MP4=FULL/cc-pVDZ
ABC
6.25314 0.84171 0.83863

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.014 0.711 0.000
O2 -0.014 -0.741 0.000
H3 -0.963 -0.923 0.000
H4 0.583 0.937 0.807
H5 0.583 0.937 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45261.88981.02821.0282
O21.45260.96621.95571.9557
H31.88980.96622.54942.5494
H41.02821.95572.54941.6131
H51.02821.95572.54941.6131

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 100.828 O2 N1 H4 102.710
O2 N1 H5 102.710 H4 N1 H5 103.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability