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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-130.239609
Energy at 298.15K-130.240702
HF Energy-129.852440
Nuclear repulsion energy28.782002
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 CCD/cc-pVTZ
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' 3798 3546 81.31      
2 A' 1276 1192 2.21      
3 A' 1180 1102 195.50      

Unscaled Zero Point Vibrational Energy (zpe) 3126.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2919.6 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 CCD/cc-pVTZ
ABC
21.64513 1.21147 1.14725

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.058 0.762 0.000
O2 0.058 -0.561 0.000
H3 -0.865 -0.846 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.32311.8538
O21.32310.9652
H31.85380.9652

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 107.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability