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All results from a given calculation for HNO2 (Nitrous acid)

using model chemistry: CCSD(T)/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G**
 hartrees
Energy at 0K-205.203224
Energy at 298.15K-205.205617
HF Energy-204.637612
Nuclear repulsion energy69.717099
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 CCSD(T)/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' 3657 3469        
2 A' 1668 1582        
3 A' 1359 1289        
4 A' 914 867        
5 A' 643 610        
6 A" 715 678        

Unscaled Zero Point Vibrational Energy (zpe) 4477.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 4246.9 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 CCSD(T)/6-31G**
ABC
2.70930 0.43768 0.37680

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.558 -1.252 0.000
O2 -1.026 -0.391 0.000
N3 0.000 0.559 0.000
O4 1.095 0.058 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.98011.89462.1094
O20.98011.39772.1681
N31.89461.39771.2042
O42.10942.16811.2042

picture of Nitrous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 N3 104.273 O2 N3 O4 112.663
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability