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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-129.931316
Energy at 298.15K-129.932374
HF Energy-129.743803
Nuclear repulsion energy27.480051
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/6-31G
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' 3636 3410 43.51      
2 A' 1230 1153 43.12      
3 A' 974 914 150.59      

Unscaled Zero Point Vibrational Energy (zpe) 2919.9 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 2738.3 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/6-31G
ABC
22.20769 1.08638 1.03572

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.057 0.805 0.000
O2 0.057 -0.587 0.000
H3 -0.856 -0.942 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.39251.9714
O21.39250.9798
H31.97140.9798

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 111.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability