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: MP3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-131.517985
Energy at 298.15K-131.521916
HF Energy-131.042255
Nuclear repulsion energy39.558860
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 MP3/cc-pVTZ
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' 3946 3727 46.90      
2 A' 3525 3330 0.41      
3 A' 1702 1608 15.50      
4 A' 1446 1366 28.73      
5 A' 1182 1117 133.46      
6 A' 1001 946 10.43      
7 A" 3606 3407 1.17      
8 A" 1363 1288 0.15      
9 A" 420 397 174.24      

Unscaled Zero Point Vibrational Energy (zpe) 9095.7 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8592.7 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 MP3/cc-pVTZ
ABC
6.50696 0.86233 0.86146

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.699 0.000
O2 -0.011 -0.731 0.000
H3 -0.943 -0.934 0.000
H4 0.552 0.944 0.805
H5 0.552 0.944 -0.805

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43001.88021.01191.0119
O21.43000.95431.94141.9414
H31.88020.95432.53142.5314
H41.01191.94142.53141.6094
H51.01191.94142.53141.6094

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.265 O2 N1 H4 103.997
O2 N1 H5 103.997 H4 N1 H5 105.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability