return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NOH (Hydroxyimidogen)

using model chemistry: ROMP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 3A"
Energy calculated at ROMP2/3-21G
 hartrees
Energy at 0K-129.260273
Energy at 298.15K-129.261331
HF Energy-129.074252
Nuclear repulsion energy26.891524
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 ROMP2/3-21G
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' 3448 3448        
2 A' 1214 1214        
3 A' 980 980        

Unscaled Zero Point Vibrational Energy (zpe) 2820.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2820.9 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 ROMP2/3-21G
ABC
19.86113 1.04507 0.99283

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.060 0.820 0.000
O2 0.060 -0.607 0.000
H3 -0.901 -0.882 0.000

Atom - Atom Distances (Å)
  N1 O2 H3
N11.42761.9542
O21.42760.9990
H31.95420.9990

picture of Hydroxyimidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 105.930
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.153      
2 O -0.560      
3 H 0.407      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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> 16.035
(<r2>)1/2 4.004