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All results from a given calculation for HNO (Nitrosyl hydride)

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-130.209873
Energy at 298.15K 
HF Energy-129.833272
Nuclear repulsion energy30.472054
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 CCD/TZVP
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' 3015 2858 126.36      
2 A' 1684 1597 46.59      
3 A' 1599 1515 6.34      

Unscaled Zero Point Vibrational Energy (zpe) 3149.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2985.3 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 CCD/TZVP
ABC
18.86577 1.42873 1.32815

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.938 0.910 0.000
N2 0.063 0.581 0.000
O3 0.063 -0.622 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.05331.8294
N21.05331.2026
O31.82941.2026

picture of Nitrosyl hydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 O3 108.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability