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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD/6-31G

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/6-31G
 hartrees
Energy at 0K-131.178400
Energy at 298.15K-131.182276
HF Energy-130.920742
Nuclear repulsion energy37.928698
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/6-31G
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' 3620 3488 13.37      
2 A' 3405 3281 1.59      
3 A' 1700 1638 25.54      
4 A' 1393 1343 24.78      
5 A' 1134 1093 166.48      
6 A' 795 766 9.18      
7 A" 3522 3394 1.24      
8 A" 1265 1219 0.21      
9 A" 440 424 270.40      

Unscaled Zero Point Vibrational Energy (zpe) 8637.9 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 8323.4 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/6-31G
ABC
6.22594 0.77946 0.77569

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.007 0.742 0.000
O2 0.007 -0.771 0.000
H3 0.964 -0.986 0.000
H4 -0.538 0.979 0.835
H5 -0.538 0.979 -0.835

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.51321.97491.02541.0254
O21.51320.98012.01472.0147
H31.97490.98012.61032.6103
H41.02542.01472.61031.6706
H51.02542.01472.61031.6706

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.654 O2 N1 H4 103.371
O2 N1 H5 103.371 H4 N1 H5 109.108
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability