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: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-131.350996
Energy at 298.15K-131.354910
HF Energy-130.997199
Nuclear repulsion energy39.562171
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 CID/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' 3965 3664 48.95      
2 A' 3545 3276 1.13      
3 A' 1723 1592 13.33      
4 A' 1468 1356 25.89      
5 A' 1211 1119 130.62      
6 A' 1024 946 9.92      
7 A" 3626 3350 0.03      
8 A" 1388 1283 0.20      
9 A" 396 366 181.86      

Unscaled Zero Point Vibrational Energy (zpe) 9172.6 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8475.5 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 CID/cc-pVDZ
ABC
6.42360 0.86697 0.86640

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.012 0.697 0.000
O2 0.012 -0.728 0.000
H3 0.949 -0.932 0.000
H4 -0.565 0.940 0.805
H5 -0.565 0.940 -0.805

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42461.87841.02021.0202
O21.42460.95851.94011.9401
H31.87840.95852.53852.5385
H41.02021.94012.53851.6098
H51.02021.94012.53851.6098

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.267 O2 N1 H4 103.813
O2 N1 H5 103.813 H4 N1 H5 104.181
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability