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

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-203.854989
Energy at 298.15K-203.857163
HF Energy-203.453071
Nuclear repulsion energy65.534880
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 MP2=FULL/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' 3450 3294 18.96      
2 A' 1315 1256 35.40      
3 A' 1106 1056 104.93      
4 A' 826 789 177.32      
5 A' 549 524 47.20      
6 A" 523 500 124.23      

Unscaled Zero Point Vibrational Energy (zpe) 3884.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3708.8 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 MP2=FULL/3-21G
ABC
2.64420 0.37611 0.32928

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.830 -0.130 0.000
O2 -0.956 -0.615 0.000
N3 0.000 0.563 0.000
O4 1.185 0.140 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.99941.95673.0267
O20.99941.51722.2701
N31.95671.51721.2581
O43.02672.27011.2581

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 100.031 O2 N3 O4 109.413
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability