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 NOH (Hydroxyimidogen)

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-130.108704
Energy at 298.15K-130.109786
HF Energy-129.795551
Nuclear repulsion energy28.234427
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 QCISD(T)/6-31G*
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' 3611 3464        
2 A' 1251 1200        
3 A' 1121 1075        

Unscaled Zero Point Vibrational Energy (zpe) 2991.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 2869.5 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 QCISD(T)/6-31G*
ABC
20.86087 1.16531 1.10366

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.059 0.777 0.000
O2 0.059 -0.572 0.000
H3 -0.880 -0.861 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.34921.8877
O21.34920.9824
H31.88770.9824

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 107.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability