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

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-130.164629
Energy at 298.15K 
HF Energy-129.819434
Nuclear repulsion energy30.657262
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 CISD/6-311G*
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' 3104 2872 112.29      
2 A' 1757 1626 49.56      
3 A' 1661 1537 14.50      

Unscaled Zero Point Vibrational Energy (zpe) 3260.9 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3017.3 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 CISD/6-311G*
ABC
19.25042 1.44463 1.34378

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.929 0.910 0.000
N2 0.062 0.577 0.000
O3 0.062 -0.619 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.04581.8221
N21.04581.1953
O31.82211.1953

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 108.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability