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

using model chemistry: CCSD(T)=FULL/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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-130.208258
Energy at 298.15K 
HF Energy-129.807714
Nuclear repulsion energy29.956495
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)=FULL/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' 2906 2822        
2 A' 1580 1535        
3 A' 1523 1479        

Unscaled Zero Point Vibrational Energy (zpe) 3004.4 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 2917.9 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)=FULL/aug-cc-pVDZ
ABC
18.31324 1.37988 1.28319

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.951 0.917 0.000
N2 0.063 0.592 0.000
O3 0.063 -0.633 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.06531.8520
N21.06531.2248
O31.85201.2248

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 107.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability