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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-129.259536
Energy at 298.15K-129.260605
HF Energy-129.080750
Nuclear repulsion energy26.952287
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3513 3268 17.61      
2 A' 1245 1159 38.62      
3 A' 1031 960 129.68      

Unscaled Zero Point Vibrational Energy (zpe) 2894.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2693.3 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 CID/3-21G*
ABC
20.24398 1.04775 0.99619

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.060 0.819 0.000
O2 0.060 -0.606 0.000
H3 -0.892 -0.889 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.42501.9556
O21.42500.9932
H31.95560.9932

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 106.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability