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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-131.436381
Energy at 298.15K-131.440260
HF Energy-131.011296
Nuclear repulsion energy38.833820
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 CCSD(T)/aug-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' 3802 3660        
2 A' 3410 3282        
3 A' 1637 1576        
4 A' 1396 1344        
5 A' 1153 1110        
6 A' 890 856        
7 A" 3500 3368        
8 A" 1318 1268        
9 A" 400 385        

Unscaled Zero Point Vibrational Energy (zpe) 8752.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8424.4 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 CCSD(T)/aug-cc-pVDZ
ABC
6.26963 0.82893 0.82835

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.012 0.717 0.000
O2 -0.012 -0.746 0.000
H3 -0.959 -0.943 0.000
H4 0.570 0.947 0.815
H5 0.570 0.947 -0.815

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.46251.91081.02721.0272
O21.46250.96711.96641.9664
H31.91080.96712.56352.5635
H41.02721.96642.56351.6290
H51.02721.96642.56351.6290

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.764 O2 N1 H4 102.932
O2 N1 H5 102.932 H4 N1 H5 104.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability