return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-130.212715
Energy at 298.15K 
HF Energy-129.798099
Nuclear repulsion energy30.463093
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/6-31G(2df,p)
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' 3025 2865 95.93      
2 A' 1707 1617 40.58      
3 A' 1607 1522 17.97      

Unscaled Zero Point Vibrational Energy (zpe) 3169.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3002.2 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 CCD/6-31G(2df,p)
ABC
18.81885 1.42826 1.32751

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.939 0.909 0.000
N2 0.063 0.581 0.000
O3 0.063 -0.622 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.05421.8297
N21.05421.2029
O31.82971.2029

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 108.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability