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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-131.403292
Energy at 298.15K-131.407237
HF Energy-131.013457
Nuclear repulsion energy39.428358
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/6-311G*
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' 3856 3692 19.19      
2 A' 3485 3337 2.91      
3 A' 1759 1684 27.50      
4 A' 1484 1421 28.74      
5 A' 1222 1170 147.73      
6 A' 988 946 10.26      
7 A" 3567 3415 0.62      
8 A" 1376 1317 0.01      
9 A" 437 418 221.05      

Unscaled Zero Point Vibrational Energy (zpe) 9087.0 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 8699.9 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/6-311G*
ABC
6.45178 0.85784 0.85595

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.011 0.702 0.000
O2 0.011 -0.732 0.000
H3 0.944 -0.946 0.000
H4 -0.551 0.944 0.812
H5 -0.551 0.944 -0.812

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43381.89411.01621.0162
O21.43380.95821.94461.9446
H31.89410.95822.54282.5428
H41.01621.94462.54281.6235
H51.01621.94462.54281.6235

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.908 O2 N1 H4 103.759
O2 N1 H5 103.759 H4 N1 H5 106.034
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability