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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-205.274580
Energy at 298.15K-205.276896
HF Energy-204.692728
Nuclear repulsion energy69.694819
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3841 3650 86.72      
2 A' 1687 1603 83.56      
3 A' 1308 1243 191.76      
4 A' 864 821 178.02      
5 A' 638 606 124.85      
6 A" 588 559 107.31      

Unscaled Zero Point Vibrational Energy (zpe) 4462.6 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 4240.4 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 MP2/6-311G**
ABC
3.11711 0.42177 0.37150

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.750 -0.119 0.000
O2 -0.900 -0.576 0.000
N3 0.000 0.516 0.000
O4 1.119 0.140 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96521.86192.8808
O20.96521.41542.1424
N31.86191.41541.1804
O42.88082.14241.1804

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 101.219 O2 N3 O4 110.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability