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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-205.280283
Energy at 298.15K-205.282605
Nuclear repulsion energy69.998443
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 QCISD/6-311G**
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' 3861 3684 73.34      
2 A' 1792 1710 115.02      
3 A' 1349 1287 181.10      
4 A' 886 846 147.47      
5 A' 663 632 69.76      
6 A" 562 536 106.82      

Unscaled Zero Point Vibrational Energy (zpe) 4556.0 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 4346.9 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 QCISD/6-311G**
ABC
3.13843 0.42549 0.37469

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.749 -0.137 0.000
O2 0.893 -0.579 0.000
N3 0.000 0.516 0.000
O4 -1.112 0.145 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96291.86692.8746
O20.96291.41302.1316
N31.86691.41301.1721
O42.87462.13161.1721

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 101.915 O2 N3 O4 110.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability