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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-131.396409
Energy at 298.15K-131.400266
HF Energy-130.995049
Nuclear repulsion energy39.006054
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(T)=FULL/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' 3830 3673        
2 A' 3416 3276        
3 A' 1667 1598        
4 A' 1426 1368        
5 A' 1184 1135        
6 A' 911 873        
7 A" 3501 3358        
8 A" 1333 1279        
9 A" 370 355        

Unscaled Zero Point Vibrational Energy (zpe) 8818.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8457.2 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(T)=FULL/cc-pVDZ
ABC
6.25003 0.84115 0.83810

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.014 0.712 0.000
O2 -0.014 -0.741 0.000
H3 -0.963 -0.925 0.000
H4 0.583 0.938 0.807
H5 0.583 0.938 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45301.89171.02871.0287
O21.45300.96651.95621.9562
H31.89170.96652.55152.5515
H41.02871.95622.55151.6137
H51.02871.95622.55151.6137

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 100.947 O2 N1 H4 102.705
O2 N1 H5 102.705 H4 N1 H5 103.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability