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

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-205.255391
Energy at 298.15K-205.257760
HF Energy-204.689629
Nuclear repulsion energy70.549073
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 CCD/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' 3845 3672 54.89      
2 A' 1836 1754 93.79      
3 A' 1406 1343 211.29      
4 A' 939 897 185.98      
5 A' 705 673 53.69      
6 A" 587 560 133.50      

Unscaled Zero Point Vibrational Energy (zpe) 4658.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4449.8 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 CCD/6-311G*
ABC
3.19850 0.43322 0.38154

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.753 -0.144 0.000
O2 0.887 -0.562 0.000
N3 0.000 0.511 0.000
O4 -1.106 0.133 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96201.87152.8726
O20.96201.39182.1104
N31.87151.39181.1687
O42.87262.11041.1687

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 103.828 O2 N3 O4 110.717
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability