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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-131.387643
Energy at 298.15K-131.391579
HF Energy-130.997056
Nuclear repulsion energy39.124046
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/6-31+G**
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' 3890 3677 42.12      
2 A' 3518 3326 1.74      
3 A' 1706 1613 23.97      
4 A' 1422 1344 25.86      
5 A' 1178 1114 135.76      
6 A' 948 896 11.94      
7 A" 3616 3418 1.39      
8 A" 1346 1273 0.06      
9 A" 446 422 211.67      

Unscaled Zero Point Vibrational Energy (zpe) 9035.3 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8542.0 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 QCISD/6-31+G**
ABC
6.39029 0.84140 0.84031

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.710 0.000
O2 0.010 -0.740 0.000
H3 0.952 -0.947 0.000
H4 -0.554 0.946 0.813
H5 -0.554 0.946 -0.813

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45011.90611.01741.0174
O21.45010.96391.95511.9551
H31.90610.96392.55212.5521
H41.01741.95512.55211.6258
H51.01741.95512.55211.6258

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.422 O2 N1 H4 103.414
O2 N1 H5 103.414 H4 N1 H5 106.068
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability