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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-130.170942
Energy at 298.15K-130.172029
HF Energy-129.837063
Nuclear repulsion energy28.626272
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/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' 3796 3622 65.12      
2 A' 1244 1187 2.85      
3 A' 1150 1097 168.09      

Unscaled Zero Point Vibrational Energy (zpe) 3095.1 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2953.1 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/6-311G**
ABC
21.45654 1.19697 1.13373

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.767 0.000
O2 0.058 -0.565 0.000
H3 -0.868 -0.842 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.33201.8558
O21.33200.9660
H31.85580.9660

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 106.637
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability