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)=FULL/cc-pVQZ

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)=FULL/cc-pVQZ
 hartrees
Energy at 0K-130.358851
Energy at 298.15K-130.359935
HF Energy-129.862231
Nuclear repulsion energy28.705420
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)=FULL/cc-pVQZ
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' 3731 3731        
2 A' 1242 1242        
3 A' 1129 1129        

Unscaled Zero Point Vibrational Energy (zpe) 3050.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3050.6 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)=FULL/cc-pVQZ
ABC
21.65476 1.20418 1.14075

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.764 0.000
O2 0.058 -0.562 0.000
H3 -0.865 -0.852 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.32671.8611
O21.32670.9667
H31.86110.9667

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 107.448
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability