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=FULL/aug-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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-131.423161
Energy at 298.15K-131.427079
HF Energy-131.013223
Nuclear repulsion energy39.246696
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=FULL/aug-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' 3899 3899 45.12      
2 A' 3489 3489 1.49      
3 A' 1672 1672 14.09      
4 A' 1427 1427 28.62      
5 A' 1168 1168 122.30      
6 A' 968 968 10.58      
7 A" 3575 3575 1.87      
8 A" 1353 1353 0.24      
9 A" 417 417 169.47      

Unscaled Zero Point Vibrational Energy (zpe) 8983.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8983.0 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 MP3=FULL/aug-cc-pVDZ
ABC
6.39229 0.84925 0.84832

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.705 0.000
O2 -0.011 -0.736 0.000
H3 -0.949 -0.944 0.000
H4 0.559 0.948 0.812
H5 0.559 0.948 -0.812

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44111.89701.02141.0214
O21.44110.96091.95491.9549
H31.89700.96092.55212.5521
H41.02141.95492.55211.6242
H51.02141.95492.55211.6242

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.477 O2 N1 H4 103.784
O2 N1 H5 103.784 H4 N1 H5 105.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability