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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-203.837739
Energy at 298.15K-203.839918
HF Energy-203.459252
Nuclear repulsion energy66.496337
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/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' 3483 3331 11.54      
2 A' 1443 1380 4.99      
3 A' 1255 1201 162.64      
4 A' 842 805 102.95      
5 A' 577 552 26.73      
6 A" 478 457 130.75      

Unscaled Zero Point Vibrational Energy (zpe) 4038.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3863.1 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/3-21G*
ABC
2.71180 0.38679 0.33850

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.817 -0.173 0.000
O2 0.932 -0.629 0.000
N3 0.000 0.560 0.000
O4 -1.159 0.161 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.99591.95962.9949
O20.99591.51092.2351
N31.95961.51091.2258
O42.99492.23511.2258

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 100.829 O2 N3 O4 109.070
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability