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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD(T)=FULL/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-131.443654
Energy at 298.15K 
HF Energy-131.012132
Nuclear repulsion energy38.854584
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/daug-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' 3797 3797        
2 A' 3410 3410        
3 A' 1643 1643        
4 A' 1397 1397        
5 A' 1156 1156        
6 A' 889 889        
7 A" 3500 3500        
8 A" 1319 1319        
9 A" 402 402        

Unscaled Zero Point Vibrational Energy (zpe) 8756.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8756.2 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/daug-cc-pVDZ
ABC
6.28320 0.82957 0.82901

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.012 0.716 0.000
O2 -0.012 -0.746 0.000
H3 -0.958 -0.943 0.000
H4 0.569 0.947 0.814
H5 0.569 0.947 -0.814

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.46181.91031.02621.0262
O21.46180.96661.96591.9659
H31.91030.96662.56292.5629
H41.02621.96592.56291.6274
H51.02621.96592.56291.6274

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.802 O2 N1 H4 102.997
O2 N1 H5 102.997 H4 N1 H5 104.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability