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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-205.165495
Energy at 298.15K-205.167857
HF Energy-204.633539
Nuclear repulsion energy70.113708
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 MP3=FULL/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' 3787 3553 75.00      
2 A' 1838 1725 87.95      
3 A' 1398 1312 206.56      
4 A' 952 894 185.56      
5 A' 700 657 42.29      
6 A" 584 548 125.20      

Unscaled Zero Point Vibrational Energy (zpe) 4629.8 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4344.2 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 MP3=FULL/6-31G*
ABC
3.10735 0.43085 0.37839

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.731 -0.082 0.000
O2 0.871 -0.536 0.000
N3 0.000 0.539 0.000
O4 -1.087 0.075 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.97211.83862.8223
O20.97211.38322.0514
N31.83861.38321.1819
O42.82232.05141.1819

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 101.196 O2 N3 O4 105.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability