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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD(TQ)/Def2TZVPP

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(TQ)/Def2TZVPP
 hartrees
Energy at 0K-131.543954
Energy at 298.15K-131.547857
HF Energy-131.047881
Nuclear repulsion energy39.221421
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(TQ)/Def2TZVPP
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 3856        
2 A' 3457 3457        
3 A' 1671 1671        
4 A' 1418 1418        
5 A' 1164 1164        
6 A' 929 929        
7 A" 3540 3540        
8 A" 1332 1332        
9 A" 416 416        

Unscaled Zero Point Vibrational Energy (zpe) 8891.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8891.2 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(TQ)/Def2TZVPP
ABC
6.41016 0.84520 0.84509

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.708 0.000
O2 -0.011 -0.739 0.000
H3 -0.951 -0.933 0.000
H4 0.559 0.944 0.807
H5 0.559 0.944 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44711.89081.01631.0163
O21.44710.95931.95201.9520
H31.89080.95932.54062.5406
H41.01631.95202.54061.6146
H51.01631.95202.54061.6146

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.652 O2 N1 H4 103.430
O2 N1 H5 103.430 H4 N1 H5 105.184
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability