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All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: ROHF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at ROHF/6-31+G**
 hartrees
Energy at 0K-129.792144
Energy at 298.15K-129.793250
HF Energy-129.792144
Nuclear repulsion energy28.903877
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 ROHF/6-31+G**
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' 4010 3432 109.96      
2 A' 1368 1171 58.44      
3 A' 1274 1091 168.59      

Unscaled Zero Point Vibrational Energy (zpe) 3325.6 cm-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 2846.4 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 ROHF/6-31+G**
ABC
22.68179 1.21590 1.15404

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.056 0.761 0.000
O2 0.056 -0.557 0.000
H3 -0.846 -0.867 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.31851.8614
O21.31850.9540
H31.86140.9540

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 108.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.043      
2 O -0.462      
3 H 0.506      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.873 -0.924 0.000 2.089
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.604 1.880 -0.002
y 1.880 -12.079 -0.002
z -0.002 -0.002 -11.765
Traceless
 xyz
x 2.318 1.880 -0.002
y 1.880 -1.395 -0.002
z -0.002 -0.002 -0.924
Polar
3z2-r2-1.847
x2-y22.476
xy1.880
xz-0.002
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 15.019
(<r2>)1/2 3.875